• Formula : Tl2Hg3Te4
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 12.648
    b = 7.3574
    c = 13.701
    α = 90.0
    β = 117.48
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 172
  • Band gap = 0.3354 eV
    Direct Gap = 0.335 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Tl2Hg3Q4(Q = S, Se, and Te): High-Density, Wide-Band-Gap Semiconductors,
    Chemistry of Materials 23, 4375 (2011)

Band structure with spin-orbit coupling