• Formula : Cu2H3ClO3
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.7165
    b = 6.1182
    c = 5.6283
    α = 90.0
    β = 93.1161
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 100
  • Band gap = 0.0 eV
    Direct Gap = 0.041 eV
    Metallicity = 0.131
    Topological Z2 indices ν = (0;001)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 153707

Band structure with spin-orbit coupling