Converged Mulliken magnetic moments as a magCIF (_atom_site_moment) for visualization
Created by route
Magnetic moments
Fe22B6W (mp-1224794, MP geometry)
Materials Project structure for mp-1224794 (Fe22B6W, F-43m, 29-atom primitive cell), unmodified from MP's GGA relaxation. Used for the FM vs non-magnetic DFT spin-state comparison.
Phonon band structure — Fe22B6W magnetic moments
Phonon dispersion and DOS (supercell [2, 2, 2]); freq range [0.1361, 17.4439] THz
Fe22B6W (mp-1224794) is in the wrong magnetic state in Materials Project
MP's GGA run for Fe22B6W is nearly non-magnetic. Spin-polarized DFT on MP's own geometry puts the ferromagnetic state 211 meV/atom lower, more than the 148 meV/atom that keeps it off the hull.
/materials/structure/relax
/materials/thermo/ehull
/magnetism/curie-temperature