• Formula : TlV3O8
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.78
    b = 8.423
    c = 4.993
    α = 90.0
    β = 96.48
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 200
  • Band gap = 1.6922 eV
    Direct Gap = 1.692 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure of the trivanadate TlV3O8,
    Acta Crystallographica, Section C 46, 177 (1990)

Band structure with spin-orbit coupling