Phonon band structure (supercell [3, 3, 3], Δ=0.01 Å); imaginary modes detected; min freq = -0.80 THz
Phase diagram of Mn2FeBi; eabovehull: 0.420377 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -57.7052 eV; energy change = -0.0784 eV; symmetry: P4/nmm → P4/nmm
Phase diagram of Mn2FeBi; eabovehull: 0.425339 eV/atom; predicted_stable: False
Phonon band structure (supercell [3, 3, 3], Δ=0.01 Å); imaginary modes detected; min freq = -1.60 THz
MatterGen
MatterGen
4 generated crystal structures for the chemical system Fe-Mn-Bi
MatterGen generated Mn2FeBi crystal (space group: Imma #74, crystal system: orthorhombic)
Is it too much Be?
Phase diagram of Fe3Ni9B4; eabovehull: 0.036286 eV/atom; predicted_stable: False
Why such low energy?
Supercell 2x2x2 of FeNiB (Space group: Fmmm, 256 symmetry operations)
Phase diagram of Fe3Ni5B4; eabovehull: 0.040549 eV/atom; predicted_stable: False
Supercell 2x2x2 of Fe3Ni5B4 (Space group: Pmn2_1, 32 symmetry operations)
Close to hull
Phonon band structure (supercell [5, 5, 5], Δ=0.01 Å); imaginary modes detected; min freq = -13.74 THz
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.00 THz