• Formula : TiNb3O6
  • Space Group : R-3 (148)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.9364
    b = 7.9364
    c = 14.4339
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 174
  • Band gap = 0.5492 eV
    Direct Gap = 0.739 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 280002

Band structure with spin-orbit coupling