@mmoderwell
Building Ouro, using AI to search for room-temp superconductors and rare-earth free permanent magnets.
Building Ouro, using AI to search for room-temp superconductors and rare-earth free permanent magnets.
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -5.84 THz
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -52.1704 eV; energy change = -0.1142 eV; symmetry: P4/mmm → P4/mmm
MnFe5Bi (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)
Phase diagram of MnFe6Bi; e_above_hull: 0.254313 eV/atom; predicted_stable: False
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.00 THz
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -61.5567 eV; energy change = -0.0596 eV; symmetry: P4/mmm → P4/mmm
Phase diagram of MnFe8Bi; e_above_hull: 0.511051 eV/atom; predicted_stable: False
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -5.25 THz
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -75.3464 eV; energy change = -1.7055 eV; symmetry: P4/mmm → P4/mmm
MnFe6Bi (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)
MnFe8Bi (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -6.18 THz
Phase diagram of MnFe4Bi; e_above_hull: 0.732068 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -42.3332 eV; energy change = -0.1484 eV; symmetry: P4/mmm → P4/mmm
Fe4MnBi (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm) (missed expected composition: Fe4MnBi)
Supercell 2x2x2 of Mn2Fe2NiBi (Space group: Pm, 16 symmetry operations)
Phase diagram of Mn2Fe2NiBi; e_above_hull: 9.383038 eV/atom; predicted_stable: False
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -18.45 THz
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = 11.3740 eV; energy change = -15.8014 eV; symmetry: P4/mmm → P4/mmm
Fe2Mn2BiNi (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm) (missed expected composition: Fe2Mn2BiNi)