• Formula : MgVO3
  • Space Group : Cmmm (65)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.291
    b = 10.018
    c = 5.239
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 82
  • Band gap = 0.0 eV
    Direct Gap = 0.002 eV
    Metallicity = 0.420
    Topological Z2 indices ν = (0;001)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Equilibres de phases dans les systemes vanadium-metal-oxygene. II. -Structure cristalline du compose Mg V O3 obtenu sous faible pression,
    Bulletin de la Societe Chimique de France (Vol=Year) 1975, 1583 (1975)

Band structure with spin-orbit coupling