• Formula : LiAl(SiO3)2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.572
    b = 8.715
    c = 5.032
    α = 90.0
    β = 112.1
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 100
  • Band gap = 4.833 eV
    Direct Gap = 4.846 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Model pyroxenes II: Structural variation as a function of tetrahedral rotation model spodumene after Arlt and Angel (2003) with O3-O3-O3 angle = 189.9 and model oxygen radius = 1.263,
    American Mineralogist 89, 614 (2004)

Band structure with spin-orbit coupling