• Formula : CNCl
  • Space Group : Pmmn (59)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.684
    b = 3.977
    c = 5.74
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 32
  • Band gap = 5.9059 eV
    Direct Gap = 6.068 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 chloride,
    Acta Crystallographica (1,1948-23,1967) 9, 889 (1956)

Band structure with spin-orbit coupling