• Formula : WO3
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.28
    b = 7.48
    c = 3.82
    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 = 0.0 eV
    Direct Gap = 0.005 eV
    Metallicity = 0.532
    Topological Z2 indices ν = (0;001)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Kristallstrukturen der Trioxide von Chrom, Molybdaen und Wolfram,
    Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) 78, 484 (1931)

Band structure with spin-orbit coupling