• Formula : Na3BS3
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 11.853
    b = 6.664
    c = 8.406
    α = 90.0
    β = 118.18
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 96
  • Band gap = 2.5788 eV
    Direct Gap = 2.726 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Syntheses and crystal structures of the novel thioborates Na3 B S3, K3 B S3, and Rb3 B S3,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 627, 896 (2001)

Band structure with spin-orbit coupling