• Formula : CuH2C2BrN
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.9006
    b = 6.928
    c = 7.7307
    α = 107.693
    β = 99.426
    γ = 94.527
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 66
  • Band gap = 0.8149 eV
    Direct Gap = 1.037 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Luminescence properties of “double-stranded staircase” copper(i) halide coordination polymers with N-containing ligands,
    New Journal of Chemistry 35, 861 (2011)

Band structure with spin-orbit coupling