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TlTeBr6

Alexandria ALEX

Alex-ID: agm003762829 · Space group: R-3m (#166)

Basic Information

Formula
TlTeBr6
Alex-ID
agm003762829
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
321.51
ų
Cell a
7.3927
Å
Cell b
7.3927
Å
Cell c
8.0226
Å
α angle
62.57
°
β angle
62.57
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlTeBr6
Tl
1.00 · 12.5%
Te
1.00 · 12.5%
Br
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1405
eV/atom
Formation energy
-0.3180
eV/atom
Corrected total energy
-18.0890
eV
Raw total energy
-18.0890
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6965
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_4_spg166

Decomposition

TlBr2 TeBr4

Computed at

2022-04-19 22:22:51.370028

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: agm003762829).

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 agm003762829
data_agm003762829
_cell_length_a     7.39268
_cell_length_b     7.39268
_cell_length_c     8.02262
_cell_angle_alpha  62.56516
_cell_angle_beta   62.56516
_cell_angle_gamma  60.00000
_cell_volume       321.51273
_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 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.90655 0.90655 0.77352 1.00000
  Br2 Br 0.41339 0.90655 0.77352 1.00000
  Br3 Br 0.09345 0.58661 0.22648 1.00000
  Br4 Br 0.58661 0.09345 0.22648 1.00000
  Br5 Br 0.09345 0.09345 0.22648 1.00000
  Br6 Br 0.90655 0.41339 0.77352 1.00000
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