Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -104.0685 eV; energy change = -9.7316 eV; symmetry: Amm2 → P1

Fe8Bi4N (space group: I-42d #122, crystal system: tetragonal, point group: -42m)

Fe12Bi2N2 (space group: P6_3/mmc #194, crystal system: hexagonal, point group: 6/mmm)

Fe10Bi2N2 (space group: Amm2 #38, crystal system: orthorhombic, point group: mm2)

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -54.9939 eV; energy change = -583.2341 eV; symmetry: Pnma → P1

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -33.4362 eV; energy change = -0.7170 eV; symmetry: P1 → Cm

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)