• Formula : Nb2Tl5S4Br9
  • Space Group : Immm (71)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 7.1652
    b = 10.0291
    c = 15.8673
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 178
  • Band gap = 1.627 eV
    Direct Gap = 1.638 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 418796

Band structure with spin-orbit coupling