• Formula : MgCO3
  • Space Group : R-3c (167)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.5937
    b = 4.5937
    c = 14.7157
    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 = 5.1187 eV
    Direct Gap = 5.693 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The equation of state and high-pressure behaviour of magnesite Sample: at P = 4.77 GPa,
    American Mineralogist 82, 682 (1997)

Band structure with spin-orbit coupling