Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -5320.0110 eV; energy change = -0.1707 eV; symmetry: P4/mmm → Pm-3m
Created by route
DFT structure relaxation
FeMo (P4/mmm) - DFT relaxed
Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -5319.8388 eV; energy change = -0.0712 eV
H8 verdict: the 4d carrier fails both ways - Mo quenches Co at 1:1 and won't hold the FeMo tetragonal distortion
H8 verdict: INCONCLUSIVE on the pre-registered MAE branch; CoMo moment collapse; FeMo tetragonal distortion collapses to cubic B2 at MAE settings
/materials/structure/relax
/materials/thermo/ehull
/magnetism/curie-temperature