• Formula : CuCO3
  • Space Group : R-3c (167)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.796
    b = 4.796
    c = 15.48
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 66
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.632
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystallographic tables for the rhombohedral carbonates,
    American Mineralogist 46, 1283 (1961)

Band structure with spin-orbit coupling