• Formula : CaCO3
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.334
    b = 4.948
    c = 8.033
    α = 90.0
    β = 107.9
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 128
  • Band gap = 4.9865 eV
    Direct Gap = 5.058 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of Ca C O3(II), a high-pressure metastable phase calcium carbonate,
    Acta Crystallographica B (24,1968-38,1982) 31, 343 (1975)

Band structure with spin-orbit coupling