• Formula : CsTiCu3Se4
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 5.7864
    b = 7.7671
    c = 10.1851
    α = 90.0
    β = 106.5174
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 156
  • Band gap = 1.2556 eV
    Direct Gap = 1.438 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 391259

Band structure with spin-orbit coupling