• Formula : Na3TlO2
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 11.4561
    b = 6.7067
    c = 5.3676
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 208
  • Band gap = 1.8583 eV
    Direct Gap = 2.207 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Neue Synthesewege zu Metalloxiden: Na3 Tl O2 aus Na Tl und Na2 O2,
    Journal of the Less-Common Metals 120, 225 (1986)

Band structure with spin-orbit coupling