• Formula : TeSeO4
  • Space Group : P1 (1)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 4.356
    b = 6.701
    c = 7.385
    α = 116.79
    β = 106.78
    γ = 90.71
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 72
  • Band gap = 3.0537 eV
    Direct Gap = 3.293 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 201413

Band structure with spin-orbit coupling