• Formula : BaV2(NiO4)2
  • Space Group : R-3 (148)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 5.0375
    b = 5.0375
    c = 22.33
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 13
    Total number of electrons per primitive cell = 104
  • Band gap = 0.0154 eV
    Direct Gap = 0.027 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Zur Kenntnis von Ba Ni~2~ V~2~ O~8~,
    Revue de Chimie Minerale 21, 824 (1984)

Band structure with spin-orbit coupling