• Formula : CrMoF6
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.433
    b = 5.546
    c = 5.56
    α = 118.01
    β = 118.3
    γ = 89.97
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 70
  • Band gap = 0.0 eV
    Direct Gap = 0.034 eV
    Metallicity = 0.023
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 50507

Band structure with spin-orbit coupling