• Formula : SbSeI
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.698
    b = 4.127
    c = 10.412
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 72
  • Band gap = 1.2091 eV
    Direct Gap = 1.322 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