@mmoderwell

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -4.39 THz

Phase diagram of Fe2BW; eabovehull: 0.815575 eV/atom; predicted_stable: False

Fe2WB (requested SG: P31m #157, calculated SG: P6/mmm #191, optimized: 33 steps, cell relaxed (isotropic))

Phase diagram of MnFe2CoW; eabovehull: 0.262422 eV/atom; predicted_stable: False

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.16 THz

Crystal structure for Fe2CoMnW | Space group: 156 (resolved from structure) | Generated from scratch using crystal structure prediction | Number of atoms: 5 | Generated: 2025-12-15 14:22:31

hcp Co, mp-54 Easy axis: c-axis MAE: ~60 μeV/atom

Supercell 2x2x2 of FeBiN (Space group: R3m, 48 symmetry operations)

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -19.8040 eV; energy change = -0.7144 eV; symmetry: Cm → R3m

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -19.8038 eV; energy change = -0.7142 eV; symmetry: Cm → R3m

Chemeleon generated FeBiN crystal (space group: Cm #8, crystal system: monoclinic, point group: m)

FeBiS (space group: P-6m2 #187, crystal system: hexagonal, point group: -6m2)

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Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -57.6284 eV; energy change = -9.7181 eV; symmetry: P2/m → Pmm2

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Phase diagram of Fe4Co2N; eabovehull: 0.072125 eV/atom; predicted_stable: False