• Formula : Tl4V2O7
  • Space Group : P-3m1 (164)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 5.9388
    b = 5.9388
    c = 7.7322
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 13
    Total number of electrons per primitive cell = 120
  • Band gap = 2.3238 eV
    Direct Gap = 2.339 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 72810

Band structure with spin-orbit coupling