• Formula : Cd(CO2)2
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.826
    b = 5.252
    c = 5.832
    α = 90.0
    β = 113.86
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 88
  • Band gap = 3.3446 eV
    Direct Gap = 3.396 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    \b-CdC~2~O~4~,
    Acta Crystallographica Section C 57, 1012 (2001)

Band structure with spin-orbit coupling