• Formula : CaZnF4
  • Space Group : I4_1/a (88)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.323
    b = 5.323
    c = 11.012
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 100
  • Band gap = 5.3128 eV
    Direct Gap = 5.313 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Neue ternaere Fluoride des Zinks: Sr Zn F4 und Ca Zn F4,
    Naturwissenschaften 52, 538 (1965)

Band structure with spin-orbit coupling