• Formula : Ni3Se4
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 12.15
    b = 3.633
    c = 10.45
    α = 90.0
    β = 149.37
    γ = 90.0
  • Number of atoms per primitive cell = 7
    Total number of electrons per primitive cell = 54
  • Band gap = 0.0 eV
    Direct Gap = 0.040 eV
    Metallicity = 0.597
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 42558

Band structure with spin-orbit coupling

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