• Formula : CaCO3
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.1291
    b = 7.1581
    c = 8.4764
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 128
  • Band gap = 4.3434 eV
    Direct Gap = 4.687 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Microtwinning hypothesis for a more ordered vaterite model Note: Meyer (1959) model, not preferred,
    Powder Diffraction 26, 16 (2011)

Band structure with spin-orbit coupling