Building Ouro, using AI to search for room-temp superconductors and rare-earth free permanent magnets.
Phase diagram of Fe6CoSi; eabovehull: 0.043478 eV/atom; predicted_stable: False
Fe6CoSi (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)
Fe4CoSi (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -11.4415 eV; energy change = -0.0032 eV; symmetry: P6/mmm → P6/mmm
NequIP-OAM-XL relaxed structure (0 steps, E = -11.481 eV)
NequIP-OAM-XL relaxed structure (200 steps, E = -266.884 eV)
Simulated XRD pattern using CuKa radiation; 169 peaks retained between 10.0° and 90.0° 2θ.
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -64.2991 eV; energy change = 0.0000 eV; symmetry: P4/mmm → P4/mmm
Supercell 3x3x3 of SmCo15 (Space group: Amm2, 108 symmetry operations)
Phase diagram of Bi2Se3; eabovehull: 0.026196 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -331.6989 eV; energy change = -98.4382 eV; symmetry: P1 → P1
Predicted CIF from PXRD generated with deCIFer
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -526.0489 eV; energy change = -223.2886 eV; symmetry: P1 → P1
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -161.2121 eV; energy change = -90.8837 eV; symmetry: P1 → P1
Mn3Ga (space group: I4/mmm #139, crystal system: tetragonal, point group: 4/mmm) (missed expected composition: Mn3Ga)
Mg2Si antifluorite structure for thermoelectric screening
Supercell 2x2x2 of Bi2Se3 (Space group: Pnma, 64 symmetry operations)
Crystal structure CIF fetched from Materials Project for mp-23164
Crystal structure CIF fetched from Materials Project for mp-7000