• Formula : KCaCO3F
  • Space Group : P-6m2 (187)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 5.10093
    b = 5.10093
    c = 4.4551
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 7
    Total number of electrons per primitive cell = 48
  • Band gap = 4.4344 eV
    Direct Gap = 4.439 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    KCaF(CO~3~), from X-ray Powder Data,
    Acta Crystallographica, Section E 60, i50 (2004)

Band structure with spin-orbit coupling