• Formula : CaCO3
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.144
    b = 6.3715
    c = 6.3759
    α = 93.84
    β = 107.34
    γ = 107.16
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 128
  • Band gap = 3.6119 eV
    Direct Gap = 3.614 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 186772

Band structure with spin-orbit coupling