• Formula : CuHClO
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 6.2953
    b = 6.6649
    c = 5.558
    α = 90.0
    β = 118.138
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 100
  • Band gap = 0.0 eV
    Direct Gap = 0.030 eV
    Metallicity = 0.337
    Topological Z2 indices ν = (0;001)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 91088

Band structure with spin-orbit coupling