• Formula : Sc
  • Space Group : Ia3 (206)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.8431
    b = 9.8431
    c = 9.8431
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 176
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.865
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structural Chemistry, monoclinic-to-orthorhombic Phase Transition, and CO2 Adsorption Behavior of the Small Pore Scandium Terephthalate, Sc2(O2CC6H4CO2)3, and Its Nitro- And Amino-Functionalized Derivatives,
    Inorganic Chemistry 50, 10844 (2011)

Band structure with spin-orbit coupling