• Formula : VInO4
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.738
    b = 8.492
    c = 6.582
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 100
  • Band gap = 3.1178 eV
    Direct Gap = 3.118 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    New Polymorph of InVO4: A High-Pressure Structure with Six-Coordinated Vanadium,
    Inorganic Chemistry 52, 12790 (2013)

Band structure with spin-orbit coupling