• Formula : Na5ReO6
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.6877
    b = 9.7314
    c = 5.6074
    α = 90.0
    β = 111.01
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 96
  • Band gap = 2.3756 eV
    Direct Gap = 2.376 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 38382

Band structure with spin-orbit coupling