• Formula : HCl
  • Space Group : Cmc2_1 (36)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 5.053
    b = 5.373
    c = 5.825
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 16
  • Band gap = 5.8258 eV
    Direct Gap = 5.826 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of solid hydrogen chloride and deuterium chloride Note T = 77.4 K,
    Nature 213, 171 (1967)

Band structure with spin-orbit coupling