• Formula : As2O3
  • Space Group : Fd-3m (227)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 11.0746
    b = 11.0746
    c = 11.0746
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 112
  • Band gap = 4.1418 eV
    Direct Gap = 4.179 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Compressed Arsenolite As4O6and Its Helium Clathrate As4O6·2He,
    Crystal Growth & Design 15, 3740 (2015)

Band structure with spin-orbit coupling