• Formula : Cs2Ti(CuSe2)2
  • Space Group : P4_2/mcm (132)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 5.852
    b = 5.852
    c = 14.234
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 152
  • Band gap = 1.328 eV
    Direct Gap = 1.629 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    New Layered Materials: Syntheses, Structures, and Optical Properties of K2TiCu2S4, Rb2TiCu2S4, Rb2TiAg2S4, Cs2TiAg2S4, and Cs2TiCu2Se4,
    Inorganic Chemistry 40, 2602 (2001)

Band structure with spin-orbit coupling