• Formula : Nb(Te2I3)2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.818
    b = 10.859
    c = 12.069
    α = 111.71
    β = 106.68
    γ = 98.99
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 158
  • Band gap = 0.5229 eV
    Direct Gap = 0.606 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 78371

Band structure with spin-orbit coupling