• Formula : TlPO4
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.395
    b = 8.01
    c = 7.071
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 84
  • Band gap = 1.5218 eV
    Direct Gap = 1.905 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal Structure of Anhydrous Indium Phosphate and Thallic Phosphate by X-ray Diffraction,
    Acta Crystallographica (1,1948-23,1967) 9, 113 (1956)

Band structure with spin-orbit coupling