• Formula : Tl2Hg3Se4
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 11.977
    b = 6.9264
    c = 13.203
    α = 90.0
    β = 116.36
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 172
  • Band gap = 1.0186 eV
    Direct Gap = 1.019 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