Predict Debye temperature for superconductor analysis
file.cif→JSON
Predict LUMO orbital energy (molecules)
file.cif→JSON
Predict PBE band gap (MP dataset)
file.cif→JSON
Predict work function
file.cif→JSON
Predict OH adsorption energy (TinNet)
file.cif→JSON
Predict band gap using the optB88vdW functional
file.cif→JSON
Estimate minimum lattice thermal conductivity
file.cif→JSON
Predict OH adsorption energy (AGRA)
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Predict conduction band minimum
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Predict internal energy at 298.15 K (molecules)
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Predict valence band maximum
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Predict volumetric surface area (MOFs)
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Predict isotropic polarizability (molecules)
file.cif→JSON
Predict oxygen adsorption energy (TinNet)
file.cif→JSON
Predict maximum electric field gradient
file.cif→JSON
Predict pore limiting diameter (MOFs)
file.cif→JSON
Predict n-type thermoelectric power factor
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Predict oxygen adsorption energy (AGRA)
file.cif→JSON
Predict CO adsorption energy (AGRA)
file.cif→JSON
Predict Voigt shear modulus
file.cif→JSON
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916 B
.cif file
FeB orthorhombic FeB-type monoboride, space group Pnma (#62), 4 f.u. per cell. Lattice from ICSD entry. Built with pymatgen, lattice parameters a=5.506, b=2.952, c=4.061 Angstroms, 4c sites: Fe at (0.179, 1/4, 0.125), B at (0.037, 1/4, 0.625). End-member of the CrB-MnB-FeB-CoB solid-solution series; all four members show FM ordering (Lambertazzi et al., 2025).