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 = -42.6565 eV; energy change = -0.0303 eV; symmetry: P-3m1 → P-3m1
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -4.25 THz
8 generated crystal structures for the chemical system Fe-Te-Co
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -59.9469 eV; energy change = -0.0022 eV; symmetry: P4/mmm → P4/mmm
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -8.23 THz
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -168.0808 eV; energy change = -0.0111 eV; symmetry: P4/mbm → P4/mbm
8 generated crystal structures for the chemical system Fe-Sb-Co
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -24.7131 eV; energy change = 0.0000 eV; symmetry: Pmmm → Pmmm
Fe7Te8S (space group: Pmm2 #25, crystal system: orthorhombic, point group: mm2)
Fe3Te4Se (space group: Pm-3m #221, crystal system: cubic, point group: m-3m)
Fe2SbB (space group: Pmmm #47, crystal system: orthorhombic, point group: mmm) (missed expected composition: Fe2SbB)
8 generated crystal structures for the chemical system Fe-Mn-Bi-B
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -0.91 THz
Phase diagram of FeSnBi3; eabovehull: 0.224796 eV/atom; predicted_stable: False