• Formula : NaTaGeO5
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.854
    b = 8.933
    c = 7.418
    α = 90.0
    β = 114.858
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 112
  • Band gap = 3.5172 eV
    Direct Gap = 3.518 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A structural phase transition in NaTaOGeO~4~ and its relation to phase transitions in titanite,
    Acta Crystallographica Section B 63, 545 (2007)

Band structure with spin-orbit coupling