• Formula : Cd(NCl)2
  • Space Group : Cmmm (65)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.18
    b = 8.29
    c = 3.96
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 5
    Total number of electrons per primitive cell = 36
  • Band gap = 0.0 eV
    Direct Gap = 0.007 eV
    Metallicity = 0.674
    Topological Z2 indices ν = (0;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Kristallstruktur der Cadmium- und Quecksilber- Diammin-Dihalogenide _cod_database_code 1010008,
    Zeitschrift fur Kristallographie 94, 231 (1936)

Band structure with spin-orbit coupling