• Formula : TiSe2
  • Space Group : P-3m1 (164)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 3.54
    b = 3.54
    c = 6.008
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 3
    Total number of electrons per primitive cell = 24
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.275
    Topological Z2 indices ν = (1;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 108739

Band structure with spin-orbit coupling

Wannier charge center (WCC) at six time-reversal invariant planes