Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -79.3704 eV; energy change = -16.9785 eV; symmetry: P4/mmm → Cm

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -61.3830 eV; energy change = -6.3798 eV; symmetry: P4/mmm → Cm

Fe6Mn2Bi2N (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm) (missed expected composition: Fe6Mn2Bi2N)

Fe4Mn2Bi2N (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm) (missed expected composition: Fe4Mn2Bi2N)

Phase diagram of Mn9Fe4Bi4N3; eabovehull: 0.320713 eV/atom; predicted_stable: False

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.08 THz

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -152.6010 eV; energy change = -5.4313 eV; symmetry: R3m → P1

Phase diagram of Mn2Fe3BiN2; eabovehull: 0.293858 eV/atom; predicted_stable: False

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -2.72 THz

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -63.0155 eV; energy change = -0.0977 eV; symmetry: P4mm → P4mm

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -84.3805 eV; energy change = -0.7642 eV; symmetry: P1 → P1

MatterGen generated Mn2Fe(BiN2)3 crystal (space group: P1 #1, crystal system: triclinic)

MatterGen generated Mn2Fe3BiN2 crystal (space group: P1 #1, crystal system: triclinic)

MatterGen generated Mn9Fe4Bi4N3 crystal (space group: P1 #1, crystal system: triclinic)

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.04 THz

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -536.0711 eV; energy change = -55.6215 eV; symmetry: P1 → Pm

Interstitially doped with S at ~5.0%; supercell [2, 2, 2]; dopant atoms = 3

Phase diagram of MnFe6Si; eabovehull: 0.041436 eV/atom; predicted_stable: False

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -66.2117 eV; energy change = -0.0018 eV; symmetry: P4/mmm → P4/mmm

MnFe6Si (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)