• Formula : Cu4O3
  • Space Group : I4_1/amd (141)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.837
    b = 5.837
    c = 9.932
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 124
  • Band gap = 0.0 eV
    Direct Gap = 0.025 eV
    Metallicity = 0.679
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of paramelaconite, Cu4O3,
    American Mineralogist 63, 180 (1978)

Band structure with spin-orbit coupling