• Formula : TlInSe2
  • Space Group : I4/mcm (140)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.075
    b = 8.075
    c = 6.847
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 76
  • Band gap = 0.3952 eV
    Direct Gap = 0.395 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ueber ternaere Thalliumchalkogenide mit Thalliumselenidstruktur,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 398, 207 (1973)

Band structure with spin-orbit coupling