• Formula : WO3
  • Space Group : P4/ncc (130)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.2885
    b = 5.2885
    c = 7.8626
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 184
  • Band gap = 0.7681 eV
    Direct Gap = 0.769 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Transition to a new tetragonal phase of W O3 : crystal structure and distortion parameters,
    Journal of Physics: Condensed Matter 11, 4143 (1999)

Band structure with spin-orbit coupling