• Formula : Cd2As2O7
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.9446
    b = 9.0365
    c = 4.853
    α = 90.0
    β = 101.77
    γ = 90.0
  • Number of atoms per primitive cell = 11
    Total number of electrons per primitive cell = 76
  • Band gap = 2.0721 eV
    Direct Gap = 2.542 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Cadmium(II) diarsenate(V), Cd2As2O7,
    Acta Crystallographica, Section E 57, i28 (2001)

Band structure with spin-orbit coupling