• Formula : YCrO4
  • Space Group : I4_1/amd (141)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.112
    b = 7.112
    c = 6.251
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 98
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.930
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Etude cristallographique des composes T Cr O~4~ (T= terre rare ou Y),
    Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences (1884 - 1965) 259, 411 (1964)

Band structure with spin-orbit coupling