• Formula : Ta4S9Br8
  • Space Group : I4mm (107)
    Centrosymmetric : False
    Dimensionality : 2D
  • Structure parameters
    a = 12.765
    b = 12.765
    c = 6.966
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 21
    Total number of electrons per primitive cell = 162
  • Band gap = 1.2169 eV
    Direct Gap = 1.285 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis and Structure of Ta4S9Br8. An Emergent Family of Early Transition Metal Chalcogenide Clusters,
    Inorganic Chemistry 44, 8756 (2005)

Band structure with spin-orbit coupling