• Formula : TlHg5Cl11
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 11.716
    b = 14.15
    c = 6.46
    α = 90.0
    β = 118.55
    γ = 90.0
  • Number of atoms per primitive cell = 17
    Total number of electrons per primitive cell = 150
  • Band gap = 2.8327 eV
    Direct Gap = 3.194 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ueber Chloro- und Bromomercurate M Hg5 X11 (M = Tl, K, Rb, Cs, N H4 ; X = Cl, Br),
    Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (33,1978-41,1986) 35, 253 (1980)

Band structure with spin-orbit coupling