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Tl8TeCl6

Alexandria ALEX

Alex-ID: agm006038786 · Space group: R-3 (#148)

Basic Information

Formula
Tl8TeCl6
Alex-ID
agm006038786
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
537.72
ų
Cell a
8.4408
Å
Cell b
8.4408
Å
Cell c
8.4408
Å
α angle
103.89
°
β angle
103.89
°
γ angle
103.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl8TeCl6
Tl
8.00 · 53.3%
Te
1.00 · 6.7%
Cl
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0555
eV/atom
Formation energy
-1.0535
eV/atom
Corrected total energy
-45.3978
eV
Raw total energy
-45.3978
eV

Electronic Structure

Indirect band gap
1.6934
eV
Direct band gap
1.7088
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_75_spg148

Decomposition

Tl2Te TlCl

Computed at

2023-08-31 02:47:00.360454

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006038786).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006038786
data_agm006038786
_cell_length_a     8.44080
_cell_length_b     8.44080
_cell_length_c     8.44080
_cell_angle_alpha  103.88887
_cell_angle_beta   103.88887
_cell_angle_gamma  103.88886
_cell_volume       537.71928
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tl1 Tl 0.67461 0.67461 0.67461 1.00000
  Tl2 Tl 0.32539 0.32539 0.32539 1.00000
  Tl3 Tl 0.65105 0.79842 0.10977 1.00000
  Tl4 Tl 0.79842 0.10977 0.65105 1.00000
  Tl5 Tl 0.10977 0.65105 0.79842 1.00000
  Tl6 Tl 0.34895 0.20158 0.89023 1.00000
  Tl7 Tl 0.20158 0.89023 0.34895 1.00000
  Tl8 Tl 0.89023 0.34895 0.20158 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.72886 0.41893 0.86954 1.00000
  Cl2 Cl 0.41893 0.86954 0.72886 1.00000
  Cl3 Cl 0.86954 0.72886 0.41893 1.00000
  Cl4 Cl 0.27114 0.58107 0.13046 1.00000
  Cl5 Cl 0.58107 0.13046 0.27114 1.00000
  Cl6 Cl 0.13046 0.27114 0.58107 1.00000
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