Mn3Ga (space group: I4/mmm #139, crystal system: tetragonal, point group: 4/mmm) (missed expected composition: Mn3Ga)
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
Supercell 3x3x3 of SiO2 (Space group: P3_121, 162 symmetry operations)
mp-7000
Phonon dispersion (supercell [2, 2, 2]); freq range [0.2452, 9.5793] THz
Phase diagram of Fe4O9; eabovehull: 0.298755 eV/atom; predicted_stable: False
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -929.5251 eV; energy change = -303.4539 eV; symmetry: P1 → P1
mp-1883
Phonon band structure (supercell [3, 3, 3], Δ=0.01 Å); no imaginary modes; min freq = -0.28 THz
mp-1367
mp-691
mp-19717
mp-34202
Predicted CIF from PXRD generated with deCIFer
Predicted CIF from PXRD generated with deCIFer