• Formula : CN
  • Space Group : Pbca (61)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.31
    b = 7.08
    c = 6.19
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 72
  • Band gap = 5.2499 eV
    Direct Gap = 5.250 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of cyanogen,
    Acta Crystallographica (1,1948-23,1967) 16, 734 (1963)

Band structure with spin-orbit coupling