• Formula : Sr3(BS3)2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 10.187
    b = 6.61
    c = 15.411
    α = 90.0
    β = 102.24
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 144
  • Band gap = 2.2685 eV
    Direct Gap = 2.290 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Sr3 (B S3)2 und Sr3 (B3 S6)2 : zwei neue nicht-oxidische Chalkogenoborate mit trigonal-planar koordiniertem Bor,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 629, 551 (2003)

Band structure with spin-orbit coupling