• Formula : Ba(BS2)2
  • Space Group : Cc (9)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 6.6465
    b = 15.6995
    c = 6.0306
    α = 90.0
    β = 110.961
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 80
  • Band gap = 2.6688 eV
    Direct Gap = 2.785 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ba B2 S4 : das erste nicht-oxidische Chalkogenoborat mit trigonal-planar und tetraedrisch koordiniertem Bor,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 628, 2637 (2002)

Band structure with spin-orbit coupling