@mmoderwell

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -58.1543 eV; energy change = -7.8850 eV; symmetry: P4/mmm → P4/mmm

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -49.7946 eV; energy change = -0.0079 eV; symmetry: P4/mmm → P4/mmm

Fe6BiB (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)

Fe5BiB (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)

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

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -6.27 THz

Phase diagram of Mn2Fe7Bi; e_above_hull: 0.745718 eV/atom; predicted_stable: False

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -73.6729 eV; energy change = -0.2544 eV; symmetry: Pmmm → Pmmm

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -70.8796 eV; energy change = -90.5475 eV; symmetry: Pmmm → P1

Mn2Fe7Bi (space group: Pmmm #47, crystal system: orthorhombic, point group: mmm)

MnFe7Bi (space group: Pmmm #47, crystal system: orthorhombic, point group: mmm) (missed expected composition: MnFe7Bi)

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -7.64 THz

Phase diagram of Fe8Bi2N; e_above_hull: 0.656510 eV/atom; predicted_stable: False

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -76.7223 eV; energy change = -7.8651 eV; symmetry: P-3m1 → P-3m1

Fe8Bi2N (space group: P-3m1 #164, crystal system: trigonal, point group: -3m)

Phase diagram of Fe9Bi3N; e_above_hull: 0.595575 eV/atom; predicted_stable: False

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -88.5203 eV; energy change = -0.1706 eV; symmetry: Pm-3m → Pm-3m

Fe9Bi3N (space group: Pm-3m #221, crystal system: cubic, point group: m-3m)

Phase diagram of Fe9Bi3S; e_above_hull: 1.907304 eV/atom; predicted_stable: False

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -67.9435 eV; energy change = -0.2818 eV; symmetry: Pm-3m → Pm-3m