• Formula : Cr3Se4
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.299
    b = 3.607
    c = 11.731
    α = 90.0
    β = 91.87
    γ = 90.0
  • Number of atoms per primitive cell = 7
    Total number of electrons per primitive cell = 66
  • Band gap = 0.0 eV
    Direct Gap = 0.004 eV
    Metallicity = 0.716
    Topological Z2 indices ν = (0;001)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Etude de seleniures de chrome.,
    Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences (1884 - 1965) 253, 145 (1961)

Band structure with spin-orbit coupling