• Formula : MoF6
  • Space Group : Im-3m (229)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.221
    b = 6.221
    c = 6.221
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 7
    Total number of electrons per primitive cell = 56
  • Band gap = 4.5156 eV
    Direct Gap = 4.617 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 1879

Band structure with spin-orbit coupling