• Formula : TiTlPS5
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 6.228
    b = 7.04
    c = 9.012
    α = 106.241
    β = 97.63
    γ = 91.926
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 120
  • Band gap = 1.0432 eV
    Direct Gap = 1.122 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

Band structure with spin-orbit coupling