• Formula : Ga4SnSe7
  • Space Group : Pc (7)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 7.577
    b = 6.666
    c = 13.023
    α = 90.0
    β = 106.68
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 216
  • Band gap = 1.7428 eV
    Direct Gap = 1.744 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