• Formula : MgCu2TeO12
  • Space Group : P-31m (162)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 5.316
    b = 5.316
    c = 9.719
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 110
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.600
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of leisingite, (Cu,Mg,Zn)2(Mg,Fe)TeO6.6H2O,
    The Canadian Mineralogist 35, 759 (1997)

Band structure with spin-orbit coupling