• Formula : LiV3O8
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.68
    b = 3.6
    c = 12.03
    α = 90.0
    β = 107.83
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 180
  • Band gap = 1.2762 eV
    Direct Gap = 1.447 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal chemistry of non-stoichiometric pentavalent vanadium O crystal structure of Li(1+X) V3 O8,
    Acta Crystallographica (1,1948-23,1967) 10, 261 (1957)

Band structure with spin-orbit coupling