• Formula : TlSb4F13
  • Space Group : I4/m (87)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 9.637
    b = 9.637
    c = 6.584
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 124
  • Band gap = 2.0098 eV
    Direct Gap = 2.151 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Page 489 from the Structure of Crystals, vol. 3 by Wyckoff R W G. published by Interscience Publishers, Inc. in 1951 ,
    The Structure of Crystals 3, 489 (1951)

Band structure with spin-orbit coupling