• Formula : Na5Zr2F13
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 11.56
    b = 5.4759
    c = 8.3989
    α = 90.0
    β = 97.361
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 144
  • Band gap = 6.3223 eV
    Direct Gap = 6.350 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 155759

Band structure with spin-orbit coupling