• Formula : TlIn(PSe3)2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.431
    b = 7.5002
    c = 12.124
    α = 100.553
    β = 93.735
    γ = 113.451
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 144
  • Band gap = 1.4879 eV
    Direct Gap = 1.591 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