• Formula : NCl
  • Space Group : P4mm (99)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 6.3
    b = 6.3
    c = 6.3
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 2
    Total number of electrons per primitive cell = 12
  • Band gap = 0.0 eV
    Direct Gap = 0.012 eV
    Metallicity = 0.009
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ricerche cristallografiche sui sali dell acido cloroso _cod_database_code 1010621,
    Zeitschrift fur Kristallographie 76, 431 (1931)

Band structure with spin-orbit coupling

Wannier charge center (WCC) at six time-reversal invariant planes