• Formula : Tl4HgBr6
  • Space Group : P4/mnc (128)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.978
    b = 8.978
    c = 8.812
    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 = 1.7719 eV
    Direct Gap = 1.772 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Untersuchungen zur Struktur von Thallium(I)-halogeno-mercuraten(II),
    Zeitschrift fuer Anorganische und Allgemeine Chemie 401, 217 (1973)

Band structure with spin-orbit coupling