• Formula : CaCO3
  • Space Group : R-3c (167)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 4.978
    b = 4.978
    c = 17.462
    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 = 5.1595 eV
    Direct Gap = 5.398 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    High-temperature structure refinements of calcite and magnesite Sample: T = 750 C,
    American Mineralogist 70, 590 (1985)

Band structure with spin-orbit coupling