• Formula : Cu2H3ClO3
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.827
    b = 6.827
    c = 14.041
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 100
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.621
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of paratacamite, Cu2(OH)3Cl Sample: Substructure, can be considered as the average structure,
    Acta Crystallographica, Section B 31, 183 (1975)

Band structure with spin-orbit coupling