@mmoderwell

4 unique crystal structures for composition Fe3BiS2

Fe2BiS3 (Space group: Pnma #62, Crystal system: orthorhombic, Point group: mmm)

(Space group: Pnma #62, Crystal system: orthorhombic, Point group: mmm)

Phase diagram of FeBiS; e_above_hull: 0.458133 eV/atom; predicted_stable: False

FeBiS (Space group: P-6m2 #187, Crystal system: hexagonal, Point group: -6m2)

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

Phase diagram of MnBi; e_above_hull: 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; e_above_hull: 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