@mmoderwell

Supercell 2x2x2 of Mn11Fe3Co2 (Space group: Amm2, 64 symmetry operations)

Ggen exploration (explorationCo-Fe-Mn20260103_185212)

Phase diagram of Mn(Fe4Co3)2; eabovehull: 0.028064 eV/atom; predicted_stable: False

Phonon band structure (supercell [3, 3, 3], Δ=0.01 Å); no imaginary modes; min freq = -0.00 THz

Supercell 3x3x3 of Mn(Fe4Co3)2 (Space group: Cm, 108 symmetry operations)

Ggen exploration (explorationCo-Fe-Mn20260103_185212)

Phonon band structure (supercell [3, 3, 3], Δ=0.01 Å); no imaginary modes; min freq = -0.13 THz

Phase diagram of MnFe4Ni; eabovehull: 0.415865 eV/atom; predicted_stable: False

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -176.5365 eV; energy change = -3.9373 eV; symmetry: Pm → Pmmm

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -176.5365 eV; energy change = -3.9372 eV; symmetry: Pm → Pmmm

Interstitially doped with C at ~5.0%; supercell [1, 1, 1]; dopant atoms = 1

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -2648.0864 eV; energy change = -32.1858 eV; symmetry: P1 → P1

Interstitially doped with C at ~1.0%; supercell [3, 3, 3]; dopant atoms = 3

Phonon band structure (supercell [3, 3, 3], Δ=0.01 Å); imaginary modes detected; min freq = -5.79 THz

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -1.84 THz

Phase diagram of Mn5Fe2Co5; eabovehull: 0.168114 eV/atom; predicted_stable: False

Ggen exploration (explorationCo-Fe-Mn20260103_082846)

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -10.09 THz

Phase diagram of MnFe18Co; eabovehull: 0.002921 eV/atom; predicted_stable: True