• Formula : Y6NiBr10
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.992
    b = 9.0065
    c = 7.2236
    α = 97.082
    β = 105.992
    γ = 108.517
  • Number of atoms per primitive cell = 17
    Total number of electrons per primitive cell = 146
  • Band gap = 0.4074 eV
    Direct Gap = 0.493 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 424466

Band structure with spin-orbit coupling