• Formula : CsAlF4
  • Space Group : P-62m (189)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 9.5
    b = 9.5
    c = 3.713
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 120
  • Band gap = 7.242 eV
    Direct Gap = 7.254 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Darstellung und Kristallstruktur von Cs Al F4,
    Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (33,1978-41,1986) 34, 131 (1979)

Band structure with spin-orbit coupling