• Formula : TlSbSe2
  • Space Group : Cmmm (65)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.18
    b = 4.5
    c = 12.0
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 30
  • Band gap = 0.0 eV
    Direct Gap = 0.075 eV
    Metallicity = 0.660
    Topological Z2 indices ν = (0;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The electron diffraction determination of the structure of Tl2 Sb2 Se4,
    Doklady Akademii Nauk SSSR 106, 1003 (1956)

Band structure with spin-orbit coupling