• Formula : LiCr(SiO3)2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.57
    b = 8.582
    c = 5.268
    α = 90.0
    β = 110.18
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 122
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.437
    Topological Z2 indices ν = (1;101)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structural variation and crystal chemistry of LiMe3+Si2O6 clinopyroxenes Me3+ = Al, Ga, Cr, V, Fe, Sc, and In Sample: LiCr Sample: T = 335 K,
    Zeitschrift fur Kristallographie 219, 278 (2004)

Band structure with spin-orbit coupling