• Formula : KTlCl4
  • Space Group : I4_1/a (88)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.892
    b = 6.892
    c = 15.327
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 100
  • Band gap = 2.6111 eV
    Direct Gap = 2.611 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal and Molecular Structure of Potassium Tetrachlorothallate(III),
    Acta Chemica Scandinavica, Series A: (28,1974-) 34, 75 (1980)

Band structure with spin-orbit coupling