• Formula : Ba3(GaS3)2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 9.089
    b = 14.477
    c = 9.028
    α = 90.0
    β = 91.81
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 184
  • Band gap = 2.6437 eV
    Direct Gap = 2.644 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Darstellung und kristallstruktur von Ba4Ga2S7 und Ba3Ga2S6,
    Revue de Chimie Minerale 21, 12 (1984)

Band structure with spin-orbit coupling