Phase diagram of SmFe4IrC; eabovehull: 0.798917 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -52.0559 eV; energy change = -22.1495 eV; symmetry: P1 → Cm
Magnet candidate: SmFe4IrC
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -16.8163 eV; energy change = 10.3414 eV; symmetry: P1 → P1
Magnet candidate: Fe2CoWN
Phase diagram of SmFe4IrC; eabovehull: 0.290423 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -54.6290 eV; energy change = -24.7228 eV; symmetry: P1 → P1
Magnet candidate: SmFe4IrC
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)