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 = -110.3871 eV; energy change = -2.3680 eV; symmetry: Pm-3m → Pm-3m
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -92.0339 eV; energy change = -1.7104 eV; symmetry: Cm → Cm
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -136.3847 eV; energy change = -4.2742 eV; symmetry: Amm2 → Pm
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -145.4401 eV; energy change = -24.6086 eV; symmetry: P6_3/mmc → P1
4 unique crystal structures for composition Fe14Bi2S
4 unique crystal structures for composition Fe12Bi2S
Fe14Bi2N2 (space group: P6_3/mmc #194, crystal system: hexagonal, point group: 6/mmm)
Phase diagram of Fe5BiS; eabovehull: 0.634744 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -139.1286 eV; energy change = -3.9090 eV; symmetry: Amm2 → P1
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -93.5741 eV; energy change = -1.6122 eV; symmetry: Cm → Cm
Fe14Bi2S2 (space group: P1 #1, crystal system: triclinic, point group: 1)
Fe16Bi2S2 (space group: Amm2 #38, crystal system: orthorhombic, point group: mm2)
Fe10Bi2S2 (space group: Cm #8, crystal system: monoclinic, point group: m)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -218.3174 eV; energy change = -235.1183 eV; symmetry: P6_3/mmc → P1
Fe14Bi2N (space group: P6_3/mmc #194, crystal system: hexagonal, point group: 6/mmm)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -125.6915 eV; energy change = -191.0446 eV; symmetry: P1 → P1
Fe14Bi2S (space group: P1 #1, crystal system: triclinic, point group: 1)
Phase diagram of Fe12Bi2S; eabovehull: 0.546071 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -105.9565 eV; energy change = -1.5338 eV; symmetry: P4/mmm → Pmm2