• Formula : TlTe
  • Space Group : I4/mcm (140)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 12.953
    b = 12.953
    c = 6.173
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 152
  • Band gap = 2.2939 eV
    Direct Gap = 0.010 eV
    Metallicity = 1.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The phase transition of Tl Te: crystal structure,
    Journal of Solid State Chemistry 149, 123 (2000)

Band structure with spin-orbit coupling