• Formula : LiAl(SiO3)2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.462
    b = 8.392
    c = 5.221
    α = 90.0
    β = 110.18
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 100
  • Band gap = 5.7526 eV
    Direct Gap = 5.824 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Electron density distribution and Madelung potential in \a-spodumene, LiAl(SiO~3~)~2~, from two-wavelength high-resolution X-ray diffraction data,
    Acta Crystallographica Section B 55, 273 (1999)

Band structure with spin-orbit coupling