• Formula : Na3VH6O7
  • Space Group : R3 (146)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 8.5099
    b = 8.5099
    c = 7.7876
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 17
    Total number of electrons per primitive cell = 88
  • Band gap = 4.1033 eV
    Direct Gap = 4.120 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 62533

Band structure with spin-orbit coupling