• Formula : Na2Ti3O7
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.571
    b = 3.804
    c = 9.135
    α = 90.0
    β = 101.57
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 192
  • Band gap = 2.4871 eV
    Direct Gap = 2.682 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of Na2 Ti3 O7,
    Acta Crystallographica (1,1948-23,1967) 14, 1245 (1961)

Band structure with spin-orbit coupling