• Formula : LiTlPHO3
  • Space Group : C2 (5)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 14.284
    b = 5.091
    c = 5.329
    α = 90.0
    β = 89.19
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 80
  • Band gap = 3.4505 eV
    Direct Gap = 3.514 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 201040

Band structure with spin-orbit coupling