• Formula : SbTeI
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 7.57
    b = 7.159
    c = 4.228
    α = 107.22
    β = 106.18
    γ = 77.19
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 36
  • Band gap = 0.5672 eV
    Direct Gap = 0.849 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Sur les Chalcogeno-iodures d'antimoine SbXI (X=S,Se,Te):Structures et spectroscopie Moessbauer de ^121^Sb,
    Journal of Solid State Chemistry 48, 272 (1983)

Band structure with spin-orbit coupling