• Formula : Tl2AgI3
  • Space Group : R-3 (148)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 10.443
    b = 10.443
    c = 19.935
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 174
  • Band gap = 0.1594 eV
    Direct Gap = 0.009 eV
    Metallicity = 1.000
    Topological Z2 indices ν = (1;001)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Kristallstrukturen von Tl2 Ag I3 und Na Ag I2 . 3H2 O,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 622, 308 (1996)

Band structure with spin-orbit coupling