• Formula : NCl
  • Space Group : Pa3 (205)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.89
    b = 7.89
    c = 7.89
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 96
  • Band gap = 0.0 eV
    Direct Gap = 0.005 eV
    Metallicity = 0.742
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The Crystal Structure of Hydrazine Dihydrochloride _cod_database_code 1010601,
    American Journal of Science 5, 15 (1923)

Band structure with spin-orbit coupling