• Formula : CaClF
  • Space Group : P4/nmm (129)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 3.894
    b = 3.894
    c = 6.818
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 48
  • Band gap = 5.6094 eV
    Direct Gap = 5.609 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Refinement of the PbFCl types BaFI, BaFBr and CaFCl Locality: synthetic Note: matlockite structure,
    Acta Crystallographica, Section B 33, 2790 (1977)

Band structure with spin-orbit coupling