• Formula : Ta(TeCl3)2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.512
    b = 7.472
    c = 11.065
    α = 100.33
    β = 102.29
    γ = 89.24
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 134
  • Band gap = 1.1359 eV
    Direct Gap = 1.136 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 401907

Band structure with spin-orbit coupling