• Formula : Ga4SnS7
  • Space Group : Pc (7)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 7.269
    b = 6.361
    c = 12.408
    α = 90.0
    β = 106.556
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 216
  • Band gap = 2.3502 eV
    Direct Gap = 2.560 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    SHG Materials SnGa4Q7(Q = S, Se) Appearing with Large Conversion Efficiencies, High Damage Thresholds, and Wide Transparencies in the Mid-Infrared Region,
    Chemistry of Materials 26, 2743 (2014)

Band structure with spin-orbit coupling