• Formula : Te3SeO8
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 4.854
    b = 6.902
    c = 11.515
    α = 102.02
    β = 100.8
    γ = 69.84
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 144
  • Band gap = 2.82 eV
    Direct Gap = 2.820 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis, crystal structure, and some properties of Te3 Se O8,
    Journal of Solid State Chemistry 63, 172 (1986)

Band structure with spin-orbit coupling