• Formula : BaMg(CO3)2
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 5.022
    b = 5.022
    c = 16.77
    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 = 4.0954 eV
    Direct Gap = 4.178 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Single crystal X-Ray investigation of norsethite, BaMg(CO3)2: one more mineral with an aplanar carbonate group Locality: synthetic Sample: Model 1,
    Zeitschrift fur Kristallographie 171, 275 (1985)

Band structure with spin-orbit coupling