• Formula : MgCO6
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.87
    b = 5.87
    c = 5.87
    α = 47.36
    β = 47.36
    γ = 47.36
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 50
  • Band gap = 0.0 eV
    Direct Gap = 0.017 eV
    Metallicity = 0.392
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

Band structure with spin-orbit coupling