• Formula : SbSBr
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.178
    b = 9.7
    c = 3.934
    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 = 1.6118 eV
    Direct Gap = 1.785 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    X-ray study of crystal structure and diffuse scattering spectra of ferroelectric Sb S Br having pseudo-Jahn-Teller phase transition,
    Journal of Physics and Chemistry of Solids 60, 587 (1999)

Band structure with spin-orbit coupling