• Formula : CuCl
  • Space Group : Pa3 (205)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.3104
    b = 6.3104
    c = 6.3104
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 144
  • Band gap = 0.5672 eV
    Direct Gap = 0.567 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    High-pressure polymorphism of the copper(I) halides: A neutron-diffraction study to ~10 GPa Note: P = 9.24 GPa Note: known as CuCl-IV,
    Physical Review B 50, 5868 (1994)

Band structure with spin-orbit coupling