• Formula : YVO3
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.28164
    b = 5.58868
    c = 7.5503
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 168
  • Band gap = 0.0 eV
    Direct Gap = 0.009 eV
    Metallicity = 0.476
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Neutron diffraction, X-ray diffraction and specific heat studies of orbital ordering in Y V O3,
    Physical Review, Serie 3. B - Condensed Matter (18,1978-) 65, 1741121 (2002)

Band structure with spin-orbit coupling