@mmoderwell

Phase diagram of FeBiS; eabovehull: 0.490172 eV/atom; predicted_stable: False

Phase diagram of MnBi; eabovehull: 0.434377 eV/atom; predicted_stable: False

mp-22878

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å)

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -30.8671 eV; energy change = 0.0000 eV; symmetry: Pmmm → Pmmm

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å)

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å)

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å)

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å)

Supercell 3x3x3 of Fe4N (Space group: P4/mmm, 432 symmetry operations)

Phase diagram of Fe4N; eabovehull: 0.095540 eV/atom; predicted_stable: False

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -41.9630 eV; energy change = -0.0786 eV; symmetry: P4/mmm → P4/mmm

(Space group: P4/mmm #123, Crystal system: tetragonal, Point group: 4/mmm)

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -169.4704 eV; energy change = -146.2408 eV; symmetry: P1 → P1

(Space group: P1 #1, Crystal system: triclinic, Point group: 1)

Phase diagram of Fe5N; eabovehull: 0.179151 eV/atom; predicted_stable: False

(Space group: C2/m #12, Crystal system: monoclinic, Point group: 2/m)

Phase diagram of Fe3Ni; eabovehull: 0.090971 eV/atom; predicted_stable: False

(Space group: Pmmm #47, Crystal system: orthorhombic, Point group: mmm)