• Formula : CdCN2
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.5316
    b = 3.5316
    c = 14.555
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 26
  • Band gap = 2.4076 eV
    Direct Gap = 2.566 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure and characterisation of cadmium cyanamide,
    Journal of Materials Chemistry 12, 268 (2002)

Band structure with spin-orbit coupling