• Formula : Cu2Cl2O
  • Space Group : Fddd (70)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.4691
    b = 9.5969
    c = 9.7
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 84
  • Band gap = 0.0 eV
    Direct Gap = 0.029 eV
    Metallicity = 0.430
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The cuprite-like framework of OCu4 tetrahedra in the crystal structure of synthetic melanothallite, Cu2OCl2, and its negative thermal expansion,
    The Canadian Mineralogist 40, 1185 (2002)

Band structure with spin-orbit coupling