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Tl6Te8Au

Alexandria ALEX

Alex-ID: agm072770367 · Space group: P-1 (#2)

Basic Information

Formula
Tl6Te8Au
Alex-ID
agm072770367
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
547.26
ų
Cell a
7.0747
Å
Cell b
9.0378
Å
Cell c
9.1735
Å
α angle
95.32
°
β angle
88.04
°
γ angle
110.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl6Te8Au
Tl
6.00 · 40.0%
Te
8.00 · 53.3%
Au
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0565
eV/atom
Formation energy
-0.1478
eV/atom
Corrected total energy
-44.8251
eV
Raw total energy
-44.8251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2820
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_1136_spg2

Decomposition

TlTe2Au Tl2Te3 Tl2Te

Computed at

2024-10-08 11:08:02.168599

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: agm072770367).

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 agm072770367
data_agm072770367
_cell_length_a     7.07473
_cell_length_b     9.03775
_cell_length_c     9.17346
_cell_angle_alpha  95.31581
_cell_angle_beta   88.04131
_cell_angle_gamma  110.43683
_cell_volume       547.26471
_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 0.49214 0.07136 0.26718 1.00000
  Tl2 Tl 0.96797 0.52264 0.27180 1.00000
  Tl3 Tl 0.61082 0.72792 0.06184 1.00000
  Tl4 Tl 0.50786 0.92864 0.73282 1.00000
  Tl5 Tl 0.03203 0.47736 0.72820 1.00000
  Tl6 Tl 0.38918 0.27208 0.93816 1.00000
  Te1 Te 0.25547 0.17401 0.58857 1.00000
  Te2 Te 0.74453 0.82599 0.41143 1.00000
  Te3 Te 0.16674 0.77637 0.01136 1.00000
  Te4 Te 0.41640 0.42928 0.25777 1.00000
  Te5 Te 0.03634 0.13965 0.32088 1.00000
  Te6 Te 0.83326 0.22363 0.98864 1.00000
  Te7 Te 0.58360 0.57072 0.74223 1.00000
  Te8 Te 0.96366 0.86035 0.67912 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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