• Formula : TaTe4I
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.679
    b = 7.787
    c = 8.581
    α = 112.76
    β = 102.6
    γ = 101.25
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 88
  • Band gap = 0.2937 eV
    Direct Gap = 0.407 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 67533

Band structure with spin-orbit coupling