• Formula : Sc2Si2O7
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.503
    b = 8.498
    c = 4.682
    α = 90.0
    β = 102.77
    γ = 90.0
  • Number of atoms per primitive cell = 11
    Total number of electrons per primitive cell = 72
  • Band gap = 4.4236 eV
    Direct Gap = 4.615 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Refinement of the crystal structure of thortveitite,
    Kristallografiya 17, 857 (1972)

Band structure with spin-orbit coupling