• Formula : TeO3
  • Space Group : R-3c (167)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.1947
    b = 5.1947
    c = 5.1947
    α = 56.38
    β = 56.38
    γ = 56.38
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 48
  • Band gap = 1.4975 eV
    Direct Gap = 1.547 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis, structure and thermal stability of tellurium oxides and oxide sulfate formed from reactions in refluxing sulfuric acid,
    Journal of the Chemical Society. Dalton Transactions (2000- ) 2000, 4542 (2000)

Band structure with spin-orbit coupling