• Formula : CaMg3(CO3)4
  • Space Group : R32 (155)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 9.5027
    b = 9.5027
    c = 7.8212
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 128
  • Band gap = 4.9206 eV
    Direct Gap = 4.930 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure refinement of Huntite Ca Mg~3~ (C O~3~)~4~ with X-ray powder data,
    American Mineralogist 71, 163 (1986)

Band structure with spin-orbit coupling