• Formula : W3O10
  • Space Group : Fmm2 (42)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 7.359
    b = 12.513
    c = 7.704
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 13
    Total number of electrons per primitive cell = 144
  • Band gap = 0.0 eV
    Direct Gap = 0.002 eV
    Metallicity = 0.261
    Topological Z2 indices ν = (0;010)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A new tungsten trioxide hydrate, W O3 (H2 O)0.33: Preparation, characterization and crystallographic study _cod_database_code 1004050,
    Journal of Solid State Chemistry 38, 312 (1981)

Band structure with spin-orbit coupling

Wannier charge center (WCC) at six time-reversal invariant planes