• Formula : LiTa3O8
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.413
    b = 11.522
    c = 5.05
    α = 90.0
    β = 91.05
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 180
  • Band gap = 3.5605 eV
    Direct Gap = 3.610 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of M-LiTa3O8 and its relationship to the mineral wodginite Locality: synthetic,
    Journal of Solid State Chemistry 18, 1 (1976)

Band structure with spin-orbit coupling