• Formula : LiTaGeO5
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.5773
    b = 8.1188
    c = 7.491
    α = 90.0
    β = 119.545
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 100
  • Band gap = 3.8933 eV
    Direct Gap = 3.893 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure and phase transitions of LiTaOGeO~4~,
    Acta Crystallographica Section B 58, 607 (2002)

Band structure with spin-orbit coupling