• Formula : Ti(NbSe2)2
  • Space Group : Cm (8)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 14.1
    b = 3.495
    c = 6.309
    α = 90.0
    β = 118.4
    γ = 90.0
  • Number of atoms per primitive cell = 7
    Total number of electrons per primitive cell = 62
  • Band gap = 0.0 eV
    Direct Gap = 0.002 eV
    Metallicity = 0.721
    Topological Z2 indices ν = (0;101)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 645393

Band structure with spin-orbit coupling

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