• Formula : LiGa(SiO3)2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.5613
    b = 8.5691
    c = 5.2668
    α = 90.0
    β = 110.248
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 120
  • Band gap = 4.7408 eV
    Direct Gap = 4.877 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Spontaneous strain variations through the low-temperature displacive phase transition of LiGaSi2O6 clinopyroxene Locality: synthetic Note: T = 303 K,
    European Journal of Mineralogy 21, 599 (2009)

Band structure with spin-orbit coupling