• Formula : TeH2NF5
  • Space Group : P2_1 (4)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 5.163
    b = 9.083
    c = 5.262
    α = 90.0
    β = 112.223
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 96
  • Band gap = 3.0378 eV
    Direct Gap = 3.109 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 171449

Band structure with spin-orbit coupling