• Formula : NaCl
  • Space Group : Fm-3m (225)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.7904
    b = 5.7904
    c = 5.7904
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 2
    Total number of electrons per primitive cell = 16
  • Band gap = 4.7748 eV
    Direct Gap = 4.775 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Thermal expansion of alkali halides at high pressure: NaCl as an example Sample: T = 850 K, Molar volume = 29.23 cc/mol,
    Physics and Chemistry of Minerals 23, 354 (1996)

Band structure with spin-orbit coupling