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)
file.cif→JSON
Predict conduction band minimum
file.cif→JSON
Predict internal energy at 298.15 K (molecules)
file.cif→JSON
Predict valence band maximum
file.cif→JSON
Predict volumetric surface area (MOFs)
file.cif→JSON
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
file.cif→JSON
Predict oxygen adsorption energy (AGRA)
file.cif→JSON
Predict CO adsorption energy (AGRA)
file.cif→JSON
Predict Voigt shear modulus
file.cif→JSON
You've seen it all
Join to comment
916 B
.cif file
MnB orthorhombic FeB-type monoboride, space group Pnma (#62), 4 f.u. per cell, 8 atoms per cell. Lattice from ICSD #191062. Built with pymatgen, lattice parameters a=5.560, b=2.977, c=4.145 Angstroms, 4c sites: Mn at (0.179, 1/4, 0.125), B at (0.037, 1/4, 0.625). MnB is the experimentally anchored end-member (Tc=586K, Ms=15.5 Am^2/kg, Lambertazzi et al. 2025) of the CrB-MnB-FeB-CoB solid-solution series; all four members show FM ordering with chain-forming metal atoms along the b-axis.