• Formula : LiAl(SiO3)2
  • Space Group : P1 (1)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 8.6274
    b = 4.9898
    c = 7.5729
    α = 89.737
    β = 114.072
    γ = 90.169
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 100
  • Band gap = 4.6075 eV
    Direct Gap = 4.626 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Dehydration dynamics of bikitaite: I. In situ synchrotron powder X-ray diffraction study Sample: T = 468,
    American Mineralogist 89, 94 (2004)

Band structure with spin-orbit coupling