Building Ouro, using AI to search for room-temp superconductors and rare-earth free permanent magnets.
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -441.8196 eV; energy change = -343.0562 eV; symmetry: P1 → P1
8 generated crystal structures for the chemical system Fe-W-B
Phonon band structure (supercell [3, 3, 3], Δ=0.01 Å); imaginary modes detected; min freq = -12.15 THz
Phase diagram of Nb6FeW; eabovehull: 0.030840 eV/atom; predicted_stable: False
22 meV above the hull
Supercell 3x3x3 of FeW3 (Space group: P4/nmm, 432 symmetry operations)
58 meV above the hull
An experimental 3D visualization to show the energy landscape of a ternary inter-metallic system, modeled after the classic compositional phase diagram. Consists of 858 source compounds generated by ggen.
Supercell 3x3x3 of Fe12BW4 (Space group: P4/mmm, 432 symmetry operations)
Phase diagram of Fe12BW4; eabovehull: 0.103858 eV/atom; predicted_stable: False
Phonon band structure (supercell [3, 3, 3], Δ=0.01 Å); imaginary modes detected; min freq = -5.24 THz
73 meV above the hull
81 meV above the hull
Phase diagram of Fe5W2; eabovehull: 0.073006 eV/atom; predicted_stable: False
Phonon band structure (supercell [3, 3, 3], Δ=0.01 Å); imaginary modes detected; min freq = -6.72 THz
Supercell 3x3x3 of Fe5W2 (Space group: P6/mmm, 648 symmetry operations)
51 meV above the hull
55meV above the hull
54 meV above the hull