• Formula : Tl3PO4
  • Space Group : P6_3 (173)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 8.355
    b = 8.355
    c = 5.115
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 136
  • Band gap = 2.3754 eV
    Direct Gap = 2.680 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 23474

Band structure with spin-orbit coupling