@mmoderwell

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.21 THz

4 unique crystal structures for composition MnFe7Bi

Phase diagram of MnFe2Bi; eabovehull: 0.510861 eV/atom; predicted_stable: False

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -55.6330 eV; energy change = -0.4884 eV; symmetry: Cm → Cm

1 unique crystal structures for composition Fe6MnBi

8 generated crystal structures for the chemical system Fe-Bi-B

Phase diagram of Fe6BiB2; eabovehull: 0.643968 eV/atom; predicted_stable: False

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -6.20 THz

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -64.0170 eV; energy change = -0.3202 eV; symmetry: P4/mmm → P4/mmm

Fe6BiB3 (space group: P-6m2 #187, crystal system: hexagonal, point group: -6m2)

Fe6BiB2 (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)

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