• Formula : Tl3V5O14
  • Space Group : P31m (157)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 8.7397
    b = 8.7397
    c = 5.0846
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 188
  • Band gap = 1.8245 eV
    Direct Gap = 1.855 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A3V5O14 (A = K+, Rb+, or Tl+), New Polar Oxides with a Tetragonal Tungsten Bronze Related Structural Topology: Synthesis, Structure, and Functional Properties,
    Inorganic Chemistry 49, 6986 (2010)

Band structure with spin-orbit coupling