• Formula : NaGaH8(NF3)2
  • Space Group : Fm-3m (225)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.45
    b = 8.45
    c = 8.45
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 82
  • Band gap = 6.2519 eV
    Direct Gap = 6.252 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 418737

Band structure with spin-orbit coupling