• Formula : CaMg(CO3)2
  • Space Group : R-3 (148)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 4.812
    b = 4.812
    c = 16.01999
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 64
  • Band gap = 5.1415 eV
    Direct Gap = 5.552 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Refinement and Comparison of the Crystal Structures of a Dolomite and an Fe-rich Ankerite,
    Tschermaks Mineralogische und Petrographische Mitteilungen (-1978) 24, 279 (1977)

Band structure with spin-orbit coupling