Fe14Bi2N2 (space group: P6_3/mmc #194, crystal system: hexagonal, point group: 6/mmm)

Phase diagram of Fe5BiS; e_above_hull: 0.634744 eV/atom; predicted_stable: False

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -139.1286 eV; energy change = -3.9090 eV; symmetry: Amm2 → P1

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -93.5741 eV; energy change = -1.6122 eV; symmetry: Cm → Cm

Fe14Bi2S2 (space group: P1 #1, crystal system: triclinic, point group: 1)

Fe16Bi2S2 (space group: Amm2 #38, crystal system: orthorhombic, point group: mm2)

Fe10Bi2S2 (space group: Cm #8, crystal system: monoclinic, point group: m)

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -218.3174 eV; energy change = -235.1183 eV; symmetry: P6_3/mmc → P1

Fe14Bi2N (space group: P6_3/mmc #194, crystal system: hexagonal, point group: 6/mmm)

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -125.6915 eV; energy change = -191.0446 eV; symmetry: P1 → P1

Fe14Bi2S (space group: P1 #1, crystal system: triclinic, point group: 1)

Phase diagram of Fe12Bi2S; e_above_hull: 0.546071 eV/atom; predicted_stable: False

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -105.9565 eV; energy change = -1.5338 eV; symmetry: P4/mmm → Pmm2

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -89.2363 eV; energy change = -101.4257 eV; symmetry: P4/mmm → P1

Fe14Bi3S (space group: P1 #1, crystal system: triclinic, point group: 1)

Fe12Bi2S (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)

Fe10Bi2S (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)

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)