• Formula : BaGa4S7
  • Space Group : Pmn2_1 (31)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 14.774
    b = 6.237
    c = 5.934
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 208
  • Band gap = 2.4589 eV
    Direct Gap = 2.461 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Zur kenntnis von BaAl4S7 und BaGa4S7,
    Revue de Chimie Minerale 20, 329 (1983)

Band structure with spin-orbit coupling