• Formula : LiGa(SiO3)2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.561
    b = 8.569
    c = 5.268
    α = 90.0
    β = 110.244
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 120
  • Band gap = 4.7365 eV
    Direct Gap = 4.872 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    LiGaSi~2~O~6~,
    Acta Crystallographica Section C 50, 487 (1994)

Band structure with spin-orbit coupling