• Formula : CuCl3O2
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.078
    b = 11.145
    c = 9.145
    α = 90.0
    β = 108.83
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 176
  • Band gap = 0.006 eV
    Direct Gap = 0.082 eV
    Metallicity = 1.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of Li Cu Cl3 (H2 O)2,
    Acta Crystallographica (1,1948-23,1967) 16, 1037 (1963)

Band structure with spin-orbit coupling