• Formula : Tl2TeI6
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.765
    b = 8.174
    c = 13.756
    α = 90.0
    β = 124.2
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 148
  • Band gap = 1.2944 eV
    Direct Gap = 1.353 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 99128

Band structure with spin-orbit coupling