@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.
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -92.0260 eV; energy change = -0.9237 eV; symmetry: Cmmm → Cmmm
8 generated crystal structures for the chemical system Fe-Bi-Sn
FeBiSn (space group: P3m1 #156, crystal system: trigonal, point group: 3m) (missed expected composition: FeBiSn)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -90.5637 eV; energy change = -0.0563 eV; symmetry: P2_1/c → P2_1/c
8 generated crystal structures for the chemical system Fe-Bi-Te
Fe6Bi2Te3 (space group: R-3m #166, crystal system: trigonal, point group: -3m) (missed expected composition: Fe6Bi2Te3)
FeBiTe (space group: P3m1 #156, crystal system: trigonal, point group: 3m)
Phase diagram of MnBi; e_above_hull: 0.184240 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 = -19.1233 eV; energy change = 0.0000 eV; symmetry: P2/m → P2/m
Supercell 3x3x3 of FeCo2Pt (Space group: Pmm2, 108 symmetry operations)
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.00 THz
Phase diagram of FeCo2Pt; e_above_hull: 0.017357 eV/atom; predicted_stable: True
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -29.1047 eV; energy change = -0.0019 eV; symmetry: P4/mmm → P4/mmm
2 unique crystal structures for composition FeNiCoPt
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -4.25 THz