• Formula : Tl6SeI4
  • Space Group : P4/mnc (128)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.178
    b = 9.178
    c = 9.675
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 224
  • Band gap = 1.1927 eV
    Direct Gap = 1.193 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Thallium Chalcohalides for X-ray and \g-ray Detection,
    Journal of the American Chemical Society 133, 10030 (2011)

Band structure with spin-orbit coupling