• Formula : Na5TaO5
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.293
    b = 10.254
    c = 10.046
    α = 90.0
    β = 106.8
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 176
  • Band gap = 2.5752 eV
    Direct Gap = 2.575 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 72297

Band structure with spin-orbit coupling