Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -15.3505 eV; energy change = 0.0000 eV; symmetry: P-6m2 → P-6m2
FeCo (space group: P-6m2 #187, crystal system: hexagonal, point group: -6m2)
2 unique crystal structures for composition SnS
Figure from https://doi.org/10.1016/j.mtcomm.2020.101167
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -34.8895 eV; energy change = -0.0008 eV; symmetry: Pmm2 → Pmm2
MnCr2Co (space group: Pmm2 #25, crystal system: orthorhombic, point group: mm2)
Mn2CrN (space group: P-6m2 #187, crystal system: hexagonal, point group: -6m2)
Phase diagram of MnCrFeCo; eabovehull: 1.257992 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = 132.2463 eV; energy change = 13.5612 eV; symmetry: P3m1 → P1
MnFeCoCr (space group: P3m1 #156, crystal system: trigonal, point group: 3m)
8 generated crystal structures for the chemical system Fe-Cr-Sb
ZT values from Itani et al. cropped to <5 ZT.
ZT distribution from Itani et. al. dataset.
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -62.7596 eV; energy change = -0.9029 eV; symmetry: Pmmm → Pmmm
Ba2Cu3FO5Sr (space group: Pmmm #47, crystal system: orthorhombic, point group: mmm)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -18.2703 eV; energy change = 0.0000 eV; symmetry: P4/mmm → P4/mmm
CrCuO (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)
CaZrN2 (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)