• Formula : LiGaS2
  • Space Group : Pna2_1 (33)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 6.5133
    b = 7.8629
    c = 6.2175
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 112
  • Band gap = 3.1472 eV
    Direct Gap = 3.147 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Growth and properties of Li Ga X2 (X = S, Se, Te) single crystals for nonlinear optical applications in the mid-IR,
    Crystal Research and Technology 38, 379 (2003)

Band structure with spin-orbit coupling