• Formula : Ta2NiSe5
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 3.496
    b = 12.829
    c = 15.641
    α = 90.0
    β = 90.53
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 132
  • Band gap = 0.0 eV
    Direct Gap = 0.016 eV
    Metallicity = 0.014
    Topological Z2 indices ν = (1;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 61148

Band structure with spin-orbit coupling