• Formula : K2AlF5
  • Space Group : P4/mmm (123)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.965
    b = 5.965
    c = 3.699
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 56
  • Band gap = 6.503 eV
    Direct Gap = 6.546 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of a new form of the dipotassium pentafluoroaluminate hydrate, K2 Al F5 . (H2 O), and of its dehydrate, K2 Al F5,
    Journal of Fluorine Chemistry 77, 39 (1996)

Band structure with spin-orbit coupling