• Formula : MgTiO3
  • Space Group : R-3 (148)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.0567
    b = 5.0567
    c = 13.9034
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 80
  • Band gap = 3.7492 eV
    Direct Gap = 3.814 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The pyrophanite-geikielite solid-solution series: crystal structures of the Mn1-xMgxTiO3 series (0 < x < 0.7) Sample: XMg = 1.0 Locality: synthetic Note: No bond lengths could be reproduced with the reported dataset,
    The Canadian Mineralogist 44, 1099 (2006)

Band structure with spin-orbit coupling