• Formula : CaCO3
  • Space Group : C2 (5)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 8.746
    b = 4.685
    c = 8.275
    α = 90.0
    β = 94.4
    γ = 90.0
  • Number of atoms per primitive cell = 15
    Total number of electrons per primitive cell = 96
  • Band gap = 4.5726 eV
    Direct Gap = 4.806 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 83607

Band structure with spin-orbit coupling