• Formula : CuH4(ClO)2
  • Space Group : Pmna (53)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.395
    b = 8.056
    c = 3.728
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 82
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.821
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Proton positions in Cu Cl2 (H2 O)2 by neutron diffraction,
    Journal of Chemical Physics 26, 220 (1957)

Band structure with spin-orbit coupling