• Formula : WO2
  • Space Group : Cmmm (65)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.86
    b = 4.86
    c = 2.77
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 52
  • Band gap = 0.0 eV
    Direct Gap = 0.042 eV
    Metallicity = 0.443
    Topological Z2 indices ν = (0;110)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

Band structure with spin-orbit coupling