From a3655bed50b467509bc4797da1a8fd128f3245f5 Mon Sep 17 00:00:00 2001 From: Lukasz Mentel Date: Fri, 15 Nov 2024 16:47:49 +0100 Subject: [PATCH] [ENH] Add supply risk attributes from RSC (#209) * add supply risk attributes * update function for updating the db * correct table --- docs/source/data.rst | 441 +++++++++++++++++++------------------ docs/source/references.bib | 7 + mendeleev/elements.db | Bin 2979840 -> 3004416 bytes mendeleev/models.py | 13 +- mendeleev/utils.py | 24 +- 5 files changed, 264 insertions(+), 221 deletions(-) diff --git a/docs/source/data.rst b/docs/source/data.rst index c6065a28..5f5e65d8 100644 --- a/docs/source/data.rst +++ b/docs/source/data.rst @@ -12,217 +12,236 @@ Elements The following data are currently available: -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| Attribute name | Description | Unit | Value origin | Citation keys | -+=========================================+======================================================================+================+==============+======================================================+ -| ``abundance_crust`` | Abundance in the Earth's crust | mg/kg | stored | :cite:`haynes2014crc` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``abundance_sea`` | Abundance in the seas | mg/L | stored | :cite:`haynes2014crc` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``atomic_number`` | Atomic number | | stored | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``atomic_radius_rahm`` | Atomic radius by Rahm et al. | pm | stored | :cite:`Rahm2016,Rahm2017` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``atomic_radius`` | Atomic radius | pm | stored | :cite:`Slater1964` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``atomic_volume`` | Atomic volume | cm^3/mol | stored | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``atomic_weight_uncertainty`` | Atomic weight uncertainty | Da | stored | :cite:`Meija2016,iupac-weights` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``atomic_weight`` | Relative atomic weight ([#f_atomic_weight]_) | Da | stored | :cite:`Meija2016,iupac-weights` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``block`` | Block in periodic table | | stored | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``boiling_point`` | Boiling point | K | stored | :cite:`haynes2016crc` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``c6_gb`` | C_6 dispersion coefficient according to Gould & Bučko | hartree/bohr^6 | stored | :cite:`Gould2016` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``c6`` | C_6 dispersion coefficient | hartree/bohr^6 | stored | :cite:`Chu2004,Tang1976` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``cas`` | Chemical Abstracts Serice identifier | | stored | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``covalent_radius_bragg`` | Covalent radius by Bragg | pm | stored | :cite:`Bragg1920` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``covalent_radius_cordero`` | Covalent radius by Cerdero et al. ([#f_covalent_radius_cordero]_) | pm | stored | :cite:`Cordero2008` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``covalent_radius_pyykko_double`` | Double bond covalent radius by Pyykko et al. | pm | stored | :cite:`Pyykko2009a` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``covalent_radius_pyykko_triple`` | Triple bond covalent radius by Pyykko et al. | pm | stored | :cite:`Pyykko2005` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``covalent_radius_pyykko`` | Single bond covalent radius by Pyykko et al. | pm | stored | :cite:`Pyykko2009` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``cpk_color`` | Element color in CPK convention as HEX codes. | | stored | :cite:`wiki-cpk` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``critical_pressure`` | Critical pressure | MPa | stored | :cite:`haynes2016crc` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``critical_temperature`` | Critical temperature | K | stored | :cite:`haynes2016crc` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``density`` | Density at 295K ([#f_density]_) | g/cm^3 | stored | :cite:`haynes2014crc,enwiki:1039678864` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``description`` | Short description of the element | | stored | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``dipole_polarizability_unc`` | Uncertainty of the dipole polarizability | bohr^3 | stored | :cite:`Schwerdtfeger2018` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``dipole_polarizability`` | Dipole polarizability | bohr^3 | stored | :cite:`Schwerdtfeger2018` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``discoverers`` | The discoverers of the element | | stored | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``discovery_location`` | The location where the element was discovered | | stored | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``discovery_year`` | The year the element was discovered | | stored | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``econf`` | Ground state electronic configuration | | stored | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``electron_affinity`` | Electron affinity ([#f_electron_affinity]_) | eV | stored | :cite:`haynes2014crc,Andersen2004` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``electronegativity_allen`` | Allen's scale of electronegativity ([#f_electronegativity_allen]_) | eV | stored | :cite:`Mann2000a,Mann2000` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``electronegativity_allred_rochow`` | Allred and Rochow's scale of electronegativity | e^2/pm^2 | computed | :cite:`Allred1958` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``electronegativity_cottrell_sutton`` | Cottrell and Sutton's scale of electronegativity | e^0.5/pm^0.5 | computed | :cite:`Cottrell1951` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``electronegativity_ghosh`` | Ghosh's scale of electronegativity | 1/pm | stored | :cite:`Ghosh2005` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``electronegativity_gordy`` | Gordy's scale of electronegativity | e/pm | computed | :cite:`Gordy1946` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``electronegativity_li_xue`` | Li and Xue's scale of electronegativity | 1/pm | computed | :cite:`Li2006,Li2009` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``electronegativity_martynov_batsanov`` | Martynov and Batsanov's scale of electronegativity | eV^0.5 | computed | :cite:`Batsanov1982` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``electronegativity_mulliken`` | Mulliken's scale of electronegativity | eV | computed | :cite:`Mulliken1934` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``electronegativity_nagle`` | Nagle's scale of electronegativity | 1/bohr | computed | :cite:`Nagle1990` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``electronegativity_pauling`` | Pauling's scale of electronegativity | | stored | :cite:`haynes2014crc` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``electronegativity_sanderson`` | Sanderson's scale of electronegativity | | computed | :cite:`Sanderson1951,Sanderson1952` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``electrons`` | Number of electrons | | computed | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``electrophilicity`` | Parr's electrophilicity index | | computed | :cite:`Parr1999` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``en_gunnarsson_lundqvist`` | Gunnarsson-Lundqvist's scale of electronegativity | eV | stored | :cite:`GunnarssonLundqvist1979,RoblesBartolotti1984` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``en_miedema`` | Miedema's scale of Electronegativity | V | stored | :cite:`deboer1988cohesion,ZHANG201658` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``en_robles_bartolotti`` | Robles-Bartolotti's scale of electronegativity | eV | stored | :cite:`RoblesBartolotti1984` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``evaporation_heat`` | Evaporation heat | kJ/mol | stored | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``fusion_heat`` | Fusion heat | kJ/mol | stored | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``gas_basicity`` | Gas basicity | kJ/mol | stored | :cite:`haynes2014crc` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``geochemical_class`` | Geochemical classification | | stored | :cite:`white2013geochemistry` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``glawe_number`` | Glawe's number (scale) | | stored | :cite:`Glawe2016` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``goldschmidt_class`` | Goldschmidt classification | | stored | :cite:`white2013geochemistry,wiki-goldschmidt` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``group`` | Group in the periodic table | | stored | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``hardness`` | Absolute hardness. Can also be calcualted for ions. | eV | computed | :cite:`ParrPearson1983` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``heat_of_formation`` | Heat of formation | kJ/mol | stored | :cite:`haynes2014crc` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``inchi`` | International Chemical Identifier | | computed | :cite:`IUPAC-InChI` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``ionenergy`` | See IonizationEnergy class documentation | | stored | :cite:`ionization_energies` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``ionic_radii`` | See IonicRadius class documentation | | stored | :cite:`Shannon1976,Lundberg2016` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``is_monoisotopic`` | Is the element monoisotopic | | stored | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``is_radioactive`` | Is the element radioactive | | stored | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``isotopes`` | See Isotope class documentation | | stored | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``jmol_color`` | Element color in Jmol convention as HEX codes. | | stored | :cite:`jmol-colors` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``lattice_constant`` | Lattice constant | angstrom | stored | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``lattice_structure`` | Lattice structure code | | stored | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``mass_number`` | Mass number of the most abundant isotope | | computed | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``melting_point`` | Melting point | K | stored | :cite:`haynes2016crc` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``mendeleev_number`` | Mendeleev's number ([#f_mendeleev_number]_) | | stored | :cite:`Pettifor1984,Villars2004` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``metallic_radius_c12`` | Metallic radius with 12 nearest neighbors | pm | stored | :cite:`kyleandlaby` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``metallic_radius`` | Single-bond metallic radius | pm | stored | :cite:`kyleandlaby` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``miedema_electron_density`` | Electron density parameter from a model by Miedema | | stored | :cite:`deboer1988cohesion,ZHANG201658` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``miedema_molar_volume`` | Molar volume parameter from a model by Miedema | cm^3 | stored | :cite:`deboer1988cohesion,ZHANG201658` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``molar_heat_capacity`` | Molar heat capacity @ 25 C, 1 bar | J/mol/K | stored | :cite:`haynes2014crc` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``molcas_gv_color`` | Element color in MOCAS GV convention as HEX codes. | | stored | :cite:`molcas-colors` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``name_origin`` | Origin of the name | | stored | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``name`` | Name in English | | stored | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``neutrons`` | Number of neutrons | | computed | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``nist_webbook_url`` | URL for the NIST Chemistry WebBook | | computed | :cite:`NIST-CH-WB` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``nvalence`` | Number of valence electrons | | computed | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``oxides`` | Possible oxides based on oxidation numbers | | computed | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``oxistates`` | See OxidationState class documentation | | stored | :cite:`enwiki:1102394064` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``period`` | Period in periodic table | | stored | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``pettifor_number`` | Pettifor scale | | stored | :cite:`Pettifor1984` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``proton_affinity`` | Proton affinity | kJ/mol | stored | :cite:`haynes2014crc` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``protons`` | Number of protons | | computed | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``sconst`` | See ScreeningConstant class documentation ([#f_sconst]_) | | stored | :cite:`Clementi1963,Clementi1967` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``series`` | Series in the periodic table | | stored | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``softness`` | Absolute softness. Can also be calculated for ions. | 1/eV | computed | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``sources`` | Sources of the element | | stored | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``specific_heat_capacity`` | Specific heat capacity @ 25 C, 1 bar | J/g/K | stored | :cite:`haynes2014crc` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``symbol`` | Chemical symbol | | stored | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``thermal_conductivity`` | Thermal conductivity @25 C | W/m/K | stored | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``triple_point_pressure`` | Presseure of the triple point | kPa | stored | :cite:`haynes2016crc` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``triple_point_temperature`` | Temperature of the triple point | K | stored | :cite:`haynes2016crc` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``uses`` | Main applications of the element | | stored | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``vdw_radius_alvarez`` | Van der Waals radius according to Alvarez ([#f_vdw_radius_alvarez]_) | pm | stored | :cite:`Alvarez2013,Vogt2014` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``vdw_radius_batsanov`` | Van der Waals radius according to Batsanov | pm | stored | :cite:`Batsanov2001` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``vdw_radius_bondi`` | Van der Waals radius according to Bondi | pm | stored | :cite:`Bondi1964` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``vdw_radius_dreiding`` | Van der Waals radius from the DREIDING FF | pm | stored | :cite:`Mayo1990` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``vdw_radius_mm3`` | Van der Waals radius from the MM3 FF | pm | stored | :cite:`Allinger1994` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``vdw_radius_rt`` | Van der Waals radius according to Rowland and Taylor | pm | stored | :cite:`Rowland1996` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``vdw_radius_truhlar`` | Van der Waals radius according to Truhlar | pm | stored | :cite:`Mantina2009` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``vdw_radius_uff`` | Van der Waals radius from the UFF | pm | stored | :cite:`Rappe1992` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``vdw_radius`` | Van der Waals radius | pm | stored | :cite:`haynes2014crc` | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ -| ``zeff`` | Effective nuclear charge | | computed | | -+-----------------------------------------+----------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| Attribute name | Description | Unit | Value origin | Citation keys | ++===============================================+==================================================================================================================================================================================================================================================================================================+================+==============+======================================================+ +| ``abundance_crust`` | Abundance in the Earth's crust | mg/kg | stored | :cite:`haynes2014crc` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``abundance_sea`` | Abundance in the seas | mg/L | stored | :cite:`haynes2014crc` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``atomic_number`` | Atomic number | | stored | | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``atomic_radius_rahm`` | Atomic radius by Rahm et al. | pm | stored | :cite:`Rahm2016,Rahm2017` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``atomic_radius`` | Atomic radius | pm | stored | :cite:`Slater1964` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``atomic_volume`` | Atomic volume | cm^3/mol | stored | | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``atomic_weight_uncertainty`` | Atomic weight uncertainty | Da | stored | :cite:`Meija2016,iupac-weights` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``atomic_weight`` | Relative atomic weight ([#f_atomic_weight]_) | Da | stored | :cite:`Meija2016,iupac-weights` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``block`` | Block in periodic table | | stored | | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``boiling_point`` | Boiling point | K | stored | :cite:`haynes2016crc` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``c6_gb`` | C_6 dispersion coefficient according to Gould & Bučko | hartree/bohr^6 | stored | :cite:`Gould2016` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``c6`` | C_6 dispersion coefficient | hartree/bohr^6 | stored | :cite:`Chu2004,Tang1976` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``cas`` | Chemical Abstracts Serice identifier | | stored | | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``covalent_radius_bragg`` | Covalent radius by Bragg | pm | stored | :cite:`Bragg1920` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``covalent_radius_cordero`` | Covalent radius by Cerdero et al. ([#f_covalent_radius_cordero]_) | pm | stored | :cite:`Cordero2008` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``covalent_radius_pyykko_double`` | Double bond covalent radius by Pyykko et al. | pm | stored | :cite:`Pyykko2009a` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``covalent_radius_pyykko_triple`` | Triple bond covalent radius by Pyykko et al. | pm | stored | :cite:`Pyykko2005` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``covalent_radius_pyykko`` | Single bond covalent radius by Pyykko et al. | pm | stored | :cite:`Pyykko2009` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``cpk_color`` | Element color in CPK convention as HEX codes. | | stored | :cite:`wiki-cpk` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``critical_pressure`` | Critical pressure | MPa | stored | :cite:`haynes2016crc` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``critical_temperature`` | Critical temperature | K | stored | :cite:`haynes2016crc` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``density`` | Density at 295K ([#f_density]_) | g/cm^3 | stored | :cite:`haynes2014crc,enwiki:1039678864` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``description`` | Short description of the element | | stored | | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``dipole_polarizability_unc`` | Uncertainty of the dipole polarizability | bohr^3 | stored | :cite:`Schwerdtfeger2018` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``dipole_polarizability`` | Dipole polarizability | bohr^3 | stored | :cite:`Schwerdtfeger2018` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``discoverers`` | The discoverers of the element | | stored | | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``discovery_location`` | The location where the element was discovered | | stored | | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``discovery_year`` | The year the element was discovered | | stored | | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``econf`` | Ground state electronic configuration | | stored | | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``electron_affinity`` | Electron affinity ([#f_electron_affinity]_) | eV | stored | :cite:`haynes2014crc,Andersen2004` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``electronegativity_allen`` | Allen's scale of electronegativity ([#f_electronegativity_allen]_) | eV | stored | :cite:`Mann2000a,Mann2000` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``electronegativity_allred_rochow`` | Allred and Rochow's scale of electronegativity | e^2/pm^2 | computed | :cite:`Allred1958` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``electronegativity_cottrell_sutton`` | Cottrell and Sutton's scale of electronegativity | e^0.5/pm^0.5 | computed | :cite:`Cottrell1951` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``electronegativity_ghosh`` | Ghosh's scale of electronegativity | 1/pm | stored | :cite:`Ghosh2005` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``electronegativity_gordy`` | Gordy's scale of electronegativity | e/pm | computed | :cite:`Gordy1946` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``electronegativity_li_xue`` | Li and Xue's scale of electronegativity | 1/pm | computed | :cite:`Li2006,Li2009` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``electronegativity_martynov_batsanov`` | Martynov and Batsanov's scale of electronegativity | eV^0.5 | computed | :cite:`Batsanov1982` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``electronegativity_mulliken`` | Mulliken's scale of electronegativity | eV | computed | :cite:`Mulliken1934` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``electronegativity_nagle`` | Nagle's scale of electronegativity | 1/bohr | computed | :cite:`Nagle1990` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``electronegativity_pauling`` | Pauling's scale of electronegativity | | stored | :cite:`haynes2014crc` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``electronegativity_sanderson`` | Sanderson's scale of electronegativity | | computed | :cite:`Sanderson1951,Sanderson1952` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``electrons`` | Number of electrons | | computed | | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``electrophilicity`` | Parr's electrophilicity index | | computed | :cite:`Parr1999` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``en_gunnarsson_lundqvist`` | Gunnarsson-Lundqvist's scale of electronegativity | eV | stored | :cite:`GunnarssonLundqvist1979,RoblesBartolotti1984` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``en_miedema`` | Miedema's scale of Electronegativity | V | stored | :cite:`deboer1988cohesion,ZHANG201658` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``en_robles_bartolotti`` | Robles-Bartolotti's scale of electronegativity | eV | stored | :cite:`RoblesBartolotti1984` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``evaporation_heat`` | Evaporation heat | kJ/mol | stored | | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``fusion_heat`` | Fusion heat | kJ/mol | stored | | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``gas_basicity`` | Gas basicity | kJ/mol | stored | :cite:`haynes2014crc` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``geochemical_class`` | Geochemical classification | | stored | :cite:`white2013geochemistry` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``glawe_number`` | Glawe's number (scale) | | stored | :cite:`Glawe2016` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``goldschmidt_class`` | Goldschmidt classification | | stored | :cite:`white2013geochemistry,wiki-goldschmidt` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``group`` | Group in the periodic table | | stored | | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``hardness`` | Absolute hardness. Can also be calcualted for ions. | eV | computed | :cite:`ParrPearson1983` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``heat_of_formation`` | Heat of formation | kJ/mol | stored | :cite:`haynes2014crc` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``inchi`` | International Chemical Identifier | | computed | :cite:`IUPAC-InChI` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``ionenergy`` | See IonizationEnergy class documentation | | stored | :cite:`ionization_energies` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``ionic_radii`` | See IonicRadius class documentation | | stored | :cite:`Shannon1976,Lundberg2016` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``is_monoisotopic`` | Is the element monoisotopic | | stored | | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``is_radioactive`` | Is the element radioactive | | stored | | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``isotopes`` | See Isotope class documentation | | stored | | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``jmol_color`` | Element color in Jmol convention as HEX codes. | | stored | :cite:`jmol-colors` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``lattice_constant`` | Lattice constant | angstrom | stored | | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``lattice_structure`` | Lattice structure code | | stored | | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``mass_number`` | Mass number of the most abundant isotope | | computed | | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``melting_point`` | Melting point | K | stored | :cite:`haynes2016crc` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``mendeleev_number`` | Mendeleev's number ([#f_mendeleev_number]_) | | stored | :cite:`Pettifor1984,Villars2004` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``metallic_radius_c12`` | Metallic radius with 12 nearest neighbors | pm | stored | :cite:`kyleandlaby` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``metallic_radius`` | Single-bond metallic radius | pm | stored | :cite:`kyleandlaby` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``miedema_electron_density`` | Electron density parameter from a model by Miedema | | stored | :cite:`deboer1988cohesion,ZHANG201658` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``miedema_molar_volume`` | Molar volume parameter from a model by Miedema | cm^3 | stored | :cite:`deboer1988cohesion,ZHANG201658` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``molar_heat_capacity`` | Molar heat capacity @ 25 C, 1 bar | J/mol/K | stored | :cite:`haynes2014crc` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``molcas_gv_color`` | Element color in MOCAS GV convention as HEX codes. | | stored | :cite:`molcas-colors` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``name_origin`` | Origin of the name | | stored | | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``name`` | Name in English | | stored | | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``neutrons`` | Number of neutrons | | computed | | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``nist_webbook_url`` | URL for the NIST Chemistry WebBook | | computed | :cite:`NIST-CH-WB` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``nvalence`` | Number of valence electrons | | computed | | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``oxides`` | Possible oxides based on oxidation numbers | | computed | | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``oxistates`` | See OxidationState class documentation | | stored | :cite:`enwiki:1102394064` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``period`` | Period in periodic table | | stored | | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``pettifor_number`` | Pettifor scale | | stored | :cite:`Pettifor1984` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``political_stability_of_top_producer`` | A percentile rank for the political stability of the top producing country, derived from World Bank governance indicators. | | stored | :cite:`RSC_periodic_table` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``political_stability_of_top_reserve_holder`` | A percentile rank for the political stability of the country with the largest reserves, derived from World Bank governance indicators. | | stored | :cite:`RSC_periodic_table` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``production_concentration`` | The percentage of an element produced in the top producing country. The higher the value, the larger risk there is to supply. | % | stored | :cite:`RSC_periodic_table` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``proton_affinity`` | Proton affinity | kJ/mol | stored | :cite:`haynes2014crc` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``protons`` | Number of protons | | computed | | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``recycling_rate`` | The percentage of a commodity which is recycled. A higher recycling rate may reduce risk to supply. | % | stored | :cite:`RSC_periodic_table` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``relative_supply_risk`` | An integrated supply risk index from 1 (very low risk) to 10 (very high risk). This is calculated by combining the scores for crustal abundance, reserve distribution, production concentration, substitutability, recycling rate and political stability scores. | | stored | :cite:`RSC_periodic_table` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``reserve_distribution`` | The percentage of the world reserves located in the country with the largest reserves. The higher the value, the larger risk there is to supply. | % | stored | :cite:`RSC_periodic_table` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``sconst`` | See ScreeningConstant class documentation ([#f_sconst]_) | | stored | :cite:`Clementi1963,Clementi1967` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``series`` | Series in the periodic table | | stored | | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``softness`` | Absolute softness. Can also be calculated for ions. | 1/eV | computed | | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``sources`` | Sources of the element | | stored | | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``specific_heat_capacity`` | Specific heat capacity @ 25 C, 1 bar | J/g/K | stored | :cite:`haynes2014crc` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``substitutability`` | The availability of suitable substitutes for a given commodity. High = substitution not possible or very difficult. Medium = substitution is possible but there may be an economic and/or performance impact Low = substitution is possible with little or no economic and/or performance impact | | stored | :cite:`RSC_periodic_table` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``symbol`` | Chemical symbol | | stored | | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``thermal_conductivity`` | Thermal conductivity @25 C | W/m/K | stored | | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``top_3_producers`` | Top 3 countries or regions that produce the element. | | stored | :cite:`RSC_periodic_table` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``top_3_reserve_holders`` | Top 3 countries or regions that hold reserves the element. | | stored | :cite:`RSC_periodic_table` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``triple_point_pressure`` | Presseure of the triple point | kPa | stored | :cite:`haynes2016crc` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``triple_point_temperature`` | Temperature of the triple point | K | stored | :cite:`haynes2016crc` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``uses`` | Main applications of the element | | stored | | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``vdw_radius_alvarez`` | Van der Waals radius according to Alvarez ([#f_vdw_radius_alvarez]_) | pm | stored | :cite:`Alvarez2013,Vogt2014` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``vdw_radius_batsanov`` | Van der Waals radius according to Batsanov | pm | stored | :cite:`Batsanov2001` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``vdw_radius_bondi`` | Van der Waals radius according to Bondi | pm | stored | :cite:`Bondi1964` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``vdw_radius_dreiding`` | Van der Waals radius from the DREIDING FF | pm | stored | :cite:`Mayo1990` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``vdw_radius_mm3`` | Van der Waals radius from the MM3 FF | pm | stored | :cite:`Allinger1994` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``vdw_radius_rt`` | Van der Waals radius according to Rowland and Taylor | pm | stored | :cite:`Rowland1996` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``vdw_radius_truhlar`` | Van der Waals radius according to Truhlar | pm | stored | :cite:`Mantina2009` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``vdw_radius_uff`` | Van der Waals radius from the UFF | pm | stored | :cite:`Rappe1992` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``vdw_radius`` | Van der Waals radius | pm | stored | :cite:`haynes2014crc` | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ +| ``zeff`` | Effective nuclear charge | | computed | | ++-----------------------------------------------+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ + Isotopes ======== diff --git a/docs/source/references.bib b/docs/source/references.bib index 4af2aa5f..dd834c81 100644 --- a/docs/source/references.bib +++ b/docs/source/references.bib @@ -924,4 +924,11 @@ @article{RoblesBartolotti1984 doi = {10.1021/ja00325a003}, url = {https://doi.org/10.1021/ja00325a003}, eprint = {https://doi.org/10.1021/ja00325a003} +} +@misc{RSC_periodic_table, + author = {RSC Team}, + title = {Royal Society of Chemistry Periodic Table}, + howpublished = {{[Online]. Available: {\tt{https://www.rsc.org/periodic-table/}} [2024, November 12]. Royal Society of Chemistry}}, + year = {2024}, + note = {Accessed: 2024-11-12} } \ No newline at end of file diff --git a/mendeleev/elements.db b/mendeleev/elements.db index a8d67663634b64b578cbcc8e2a948c2a57056bab..9985e10d37d18e031e5cd31565ba5b1702cdd4fc 100644 GIT binary patch delta 14752 zcmc&*dvsLQxj(PG&KV?O5+E-)Ap{c0goFeL3UWe#1d>Sx@|XaDaFRJm1|~DZJOV+z zA&A36Y{g)#Gb(+5&NOy4MG1pc>^OM5bTPxOes;%+N{ix> zUFGt!rAkGG@>~_eWl_|C5|TY0caNxelmW#X5`DesrMZHrmQ~vZ*_Jj*tR#oj*mwbs zixnkeTT6{7E-n#k``uny6e~+ayKkR7(CywGR`6}_F0XHoS1k6pcPXAB{CLTVit>7Q zUq6xRxfL9jTEK3E{|JMl7HLHiyNz|Ss6etUR?8hpzo7Bo8Fac39$5^}ghtBY@3s-! zXix3;l9*R1=2awKE6zDRcg-UV|3K;Vlo|Q?%%dfvC+l{Mc3Lw=v#QT>6vd_jK60J{7a-pP9nulSJs|AjvesAEzA*89Rmm!-wm8xkpsc`N!%>S!iAor$VrucY2hGn^geo=g1>lhlNMdM@=7 zdb;|fU#4z-1|@&Y-_6+C(ckx`HKv(EsvCyVqRh?}(yU%`bV=*xk$)IxuwjcY9O@Tq zdIRnrurSzqQ#crOYsTK<9_W_4_h3`s>@hI=?Ulspkvr3(ck)RyvCg#&`;(Z?gP?Q8 zd?(s)g16@r0qp~z^BJj9*ICNAQuj1ie`oX|K8Z_WAE4L=5Pw1FVAxZ!VLD+LYjHbr zo#YMEby+Fu+fu299ha1ox$jCHjI%3xiU-Fs_frfbQjEx)#H0LzM!$ZR-^d+SN}Ooy zG;d!-WLdJrnoS*-ioS)9hh0)Z;oJO5KaAo5=vd$nIgV~#;6x{$hZZ6_vohb7)!wGh~HA|IW-Z31dME}#sF z@Xe|CyZ-OL&67x0xyyWn1?M+n0WWf2>U~sjX1+LDe!dW#o6IhyfU>IStQcjr(cF<$ zNg&7DyuCOD~%v^e)m%nKX;c+adCYP|7e`$mT_7nSANN`SM3=CM#(6%7N| zC)LIVcG8x^g~`rJicXoDa!((6=?b5PTHfKy3rL*Q)W(3+7m)oJ<1kh|)>hrwY8zvR zB`Hr6BFE5DTC812Ky)0-w1xw_lp(llTuX35lP>`L)Zhy!az*)j`$sjRnZnMcSn49h zMCmhdiXEubk#vST(wWwQ4!_SgX_0Dgqq5L%-sk5b?oGZMYrjK1bA=Dm^koF3aQSiW z1D;d6KIKoa{ZiE*h`7=;ZBVJ{7;&1^x=y>UpRqQwS9V=TnyVF$90&)$?0)oP{(%(k zaDmW)#{R@Ni77OosRn=ZjI``DVYA?>PxzHE3p|gns$+A7oot2VXw<}+jxSP_VdMnk z0(}s0V?sd%AJ3NnN(Eyt@kvR{TQI3;RDr|kf4QTgr32Of&9Kz^7T~n8zwy0@Yqj;V z@NxAEB#g4$;kqeKwBQ|5NPK@5a;ERwn`T{zC}%95-^i^_b{ zbUOJZn#PPWB69pZlb}=LV}vSU(y=QpcX%Mm2}vBDb4nTZQj7@i10t-P>O_^Pg1rdy zU`j(A5fXwH{g5dLvPL>0g`TNOnaLg6mhMD5EP_1^hZY5xr_`q`LJPZ0svsEXmGn8` zrq0I{qs}yasunysJML zlD#I>WOy$AGQ@G>Yap%RI5S7X_8|uk$ASvvEgePj{l?MS`A|Y_mfua7-%Fu;(i{dcd#L z>>OP68B7^4{EOHkYIV8r2IKzO>T!ZY5DHsGXunKSh@B6%pkzP9b-5$5!?}jVzSe%^jWRtQ7_|>Dp^LkFS zIw0?Jd-OyTe>-*%=zwddrJQ^G>S|9|L2o`L%uv7IDr{r7&oX#ux)E)0vc;0GxX%Mj z9ZDd4olLPR1m6ZpAl9(a0Iv@+>_CioN@(toYo-&SY7dbpN8o@zg)=04t@P-RgM##TW$Ef zd80KOS!;zm(9!q!DJY{@*o+|zJWqLXzPJHg_T8CjRviE3YGb2N4O7nUd|dNC%{H=j%`XWd_0%8Ik_I+$Vez#j7$_HxV$4}le=S->u> zh7}q#CFU4b$UCyE0j%%_-~j5SpT%Ci172ljJJH$>!9Jg4nk^J~^MEv8n{oZp3_=w` zpBBWAP}Cy`av8)$I>mN$wNt=JJj`C(;5Bu{HsKX!b**Gn*l`oFR#`*D8DR?OuTug8 zvUkX+t8q=OO|&2;RQPYk#5@LK3I$G7wS#B~-)p9zc&2|WRj6R*IMIVH z17G&FR!V)(CCp+s7aDGzF10Mj3O;P`2n68<*^eg~5YdneHv%Bd>Vv62kzXJ}^}HTO zD2NRLw=wKfF@fD6a9UwIa`p?2vq(-*3mmKr%6?x!4!M2au6{)h6@$d?s7FY)Fl#9! 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