• Formula : AlTl2F5
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 10.06
    b = 8.24
    c = 7.46
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 128
  • Band gap = 3.7681 eV
    Direct Gap = 3.802 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Herstellung und Kristallbau der Verbindungen Tl Al F~4~ und Tl~2~ Al F~5~,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 235, 139 (1937)

Band structure with spin-orbit coupling