• Formula : Tl2MoO4
  • Space Group : P-3m1 (164)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.266
    b = 6.266
    c = 8.103
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 128
  • Band gap = 3.034 eV
    Direct Gap = 3.116 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Tl~2~MoO~4~ at 350K,
    Acta Crystallographica Section C 55, 1753 (1999)

Band structure with spin-orbit coupling