• Formula : LiGaI3
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.467
    b = 11.372
    c = 7.132
    α = 90.0
    β = 91.77
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 148
  • Band gap = 2.2566 eV
    Direct Gap = 2.316 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Preparation, Crystal Structures, and Electronic Properties of Li Ga Cl3 and Li Ga I3,
    Journal of Solid State Chemistry 75, 147 (1988)

Band structure with spin-orbit coupling