• Formula : TlAuCl4
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 12.298
    b = 5.825
    c = 9.681
    α = 90.0
    β = 102.09
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 104
  • Band gap = 1.7994 eV
    Direct Gap = 1.820 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Thallium(I) Tetrachloroaurate(III),
    Acta Crystallographica C (39,1983-) 43, 1674 (1987)

Band structure with spin-orbit coupling