• Formula : Na2Ca3Ta2O9
  • Space Group : R32 (155)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 5.6969
    b = 5.6969
    c = 23.523
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 128
  • Band gap = 3.7327 eV
    Direct Gap = 3.759 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Na~2~Ca~3~Ta~2~O~9~ with a simple stacking of oxygen triangular nets,
    Acta Crystallographica Section C 55, 1978 (1999)

Band structure with spin-orbit coupling