Phase diagram of Fe8N; eabovehull: 1.507819 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -125.2035 eV; energy change = -0.2049 eV; symmetry: P63/mmc → P63/mmc
Fe16N2 (space group: P6_3/mmc #194, crystal system: hexagonal, point group: 6/mmm) (missed expected composition: Fe16N2)
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.00 THz
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -0.84 THz
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = 0.00 THz
Phase diagram of AlGaFe2Ni; eabovehull: 0.361111 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = 197.4775 eV; energy change = -61702.1280 eV; symmetry: P4mm → P1
Fe2NiGaAl (space group: P4mm #99, crystal system: tetragonal, point group: 4mm) (missed expected composition: Fe2NiGaAl)
Phase diagram of Mn2AlFe; eabovehull: 0.022079 eV/atom; predicted_stable: True
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -30.9734 eV; energy change = -0.0075 eV; symmetry: Pmm2 → Pmm2
Mn2FeAl (space group: Pmm2 #25, crystal system: orthorhombic, point group: mm2) (missed expected composition: Mn2FeAl)
Phase diagram of MnAl(FeB)2; eabovehull: 0.324947 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -43.5646 eV; energy change = -2.2170 eV; symmetry: P4mm → P4mm