• Formula : Cu2ClO3
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.144
    b = 6.805
    c = 9.112
    α = 90.0
    β = 99.55
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 188
  • Band gap = 0.0 eV
    Direct Gap = 0.004 eV
    Metallicity = 0.717
    Topological Z2 indices ν = (1;010)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of clinoatacamite, a new polymorph of Cu2(OH)3Cl,
    The Canadian Mineralogist 34, 73 (1996)

Band structure with spin-orbit coupling