• Formula : KAlF4
  • Space Group : P4/mbm (127)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 5.0449
    b = 5.0449
    c = 6.1592
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 80
  • Band gap = 7.2718 eV
    Direct Gap = 7.309 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Shear transformation in the layered compound K Al F~4~: low temperature phase structure and transformation mechanism,
    Journal de Physique (Paris) 46, 771 (1985)

Band structure with spin-orbit coupling