• Formula : Tl4HgI6
  • Space Group : P4/mnc (128)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.446
    b = 9.446
    c = 9.26
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 212
  • Band gap = 1.1924 eV
    Direct Gap = 1.192 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Kristallstruktur des Thallium(I) hexaiodomercurat(II) Tl4 Hg I6,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 456, 29 (1979)

Band structure with spin-orbit coupling