• Formula : Ti(Mo3Se4)2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.69
    b = 6.79
    c = 6.76
    α = 91.37
    β = 98.87
    γ = 94.35
  • Number of atoms per primitive cell = 15
    Total number of electrons per primitive cell = 144
  • Band gap = 0.0 eV
    Direct Gap = 0.013 eV
    Metallicity = 0.189
    Topological Z2 indices ν = (1;101)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 644374

Band structure with spin-orbit coupling