@mmoderwell

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -4.61 THz

Phase diagram of Fe6BiB; eabovehull: 0.499019 eV/atom; predicted_stable: False

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -3.80 THz

Phase diagram of Fe5BiB; eabovehull: 0.560238 eV/atom; predicted_stable: False

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; eabovehull: 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; eabovehull: 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; eabovehull: 0.595575 eV/atom; predicted_stable: False