• Formula : Li2B2S5
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 15.864
    b = 6.433
    c = 6.862
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 84
  • Band gap = 2.4066 eV
    Direct Gap = 2.475 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Na2 B2 S5 and Li2 B2 S5: Two novel perthioborates with planar 1,2,4-trithia-3,5-diborolane rings,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 621, 1322 (1995)

Band structure with spin-orbit coupling