• Formula : CuN2(Cl2O)2
  • Space Group : P4_2/mnm (136)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.595
    b = 7.595
    c = 7.965
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 122
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.859
    Topological Z2 indices ν = (0;110)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Quantitative Spectrometric studies of ammonium and of potassium cupric chloride dihydrate (NH4)2CuCl4*2H2O and K2CuCl4*2H2O,
    Zeitschrift fur Kristallographie 88, 35 (1934)

Band structure with spin-orbit coupling