• Formula : MgV2O6
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.279
    b = 3.502
    c = 6.731
    α = 90.0
    β = 111.77
    γ = 90.0
  • Number of atoms per primitive cell = 9
    Total number of electrons per primitive cell = 72
  • Band gap = 2.6583 eV
    Direct Gap = 2.689 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of and electron spin resonance of Mn2+ in Mg V2 O6,
    Canadian Journal of Chemistry 50, 3619 (1972)

Band structure with spin-orbit coupling