• Formula : TaI2O
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 15.305
    b = 3.8628
    c = 7.467
    α = 90.0
    β = 105.34
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 66
  • Band gap = 0.7657 eV
    Direct Gap = 0.861 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    TaOI~2~: Eine zentrosymmetrische Variante der NbOI~2~-Struktur,
    Acta Crystallographica Section C 51, 1960 (1995)

Band structure with spin-orbit coupling