• Formula : Cd(AsO3)2
  • Space Group : P-31m (162)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.8269
    b = 4.8269
    c = 4.866
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 9
    Total number of electrons per primitive cell = 58
  • Band gap = 2.5174 eV
    Direct Gap = 2.843 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Cadmium(II) metaarsenate(V), CdAs2O6,
    Acta Crystallographica, Section E 57, i22 (2001)

Band structure with spin-orbit coupling