• Formula : WO3
  • Space Group : P6/mmm (191)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.298
    b = 7.298
    c = 3.899
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 96
  • Band gap = 0.5769 eV
    Direct Gap = 1.475 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structural study of a new hexagonal form of tungsten trioxide,
    Journal of Solid State Chemistry 29, 429 (1979)

Band structure with spin-orbit coupling