• Formula : TaTl(PO4)2
  • Space Group : P321 (150)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 5.0308
    b = 5.0308
    c = 8.4966
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 84
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.511
    Topological Z2 indices ν = ?
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 190109

Band structure with spin-orbit coupling