• Formula : VAg3O4
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 10.1767
    b = 4.9787
    c = 10.2149
    α = 90.0
    β = 115.688
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 140
  • Band gap = 0.8865 eV
    Direct Gap = 1.160 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structural, Optical, and Transport Properties of \a- and \b-Ag3VO4,
    Chemistry of Materials 24, 3346 (2012)

Band structure with spin-orbit coupling