• Formula : Cu2H3ClO3
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 5.717
    b = 6.126
    c = 5.636
    α = 90.0
    β = 93.07
    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 = 0.024 eV
    Metallicity = 0.386
    Topological Z2 indices ν = (0;001)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Refinement of the crystal structure of botallackite Locality: Botallack mine, Cornwall, England,
    Mineralogical Magazine 49, 87 (1985)

Band structure with spin-orbit coupling