• Formula : CuH6BrN2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.602
    b = 12.879
    c = 5.861
    α = 90.0
    β = 114.91
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 68
  • Band gap = 2.3525 eV
    Direct Gap = 2.353 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

Band structure with spin-orbit coupling