• Formula : ZnCO6
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.7
    b = 5.7
    c = 5.7
    α = 48.6
    β = 48.6
    γ = 48.6
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 52
  • Band gap = 0.0 eV
    Direct Gap = 0.006 eV
    Metallicity = 0.388
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

Band structure with spin-orbit coupling