• Formula : CaCO3
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 3.319
    b = 4.883
    c = 5.59
    α = 103.3
    β = 94.73
    γ = 89.21
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 64
  • Band gap = 3.8372 eV
    Direct Gap = 3.837 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 186773

Band structure with spin-orbit coupling