• Formula : CuCl
  • Space Group : Fm-3m (225)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.929
    b = 4.929
    c = 4.929
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 2
    Total number of electrons per primitive cell = 18
  • Band gap = 0.5958 eV
    Direct Gap = 1.809 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 = 10.49 GPa Note: rocksalt structure Note: known as CuCl-V,
    Physical Review B 50, 5868 (1994)

Band structure with spin-orbit coupling