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Tl3TeBr

Alexandria ALEX

Alex-ID: agm003716652 · Space group: P-1 (#2)

Basic Information

Formula
Tl3TeBr
Alex-ID
agm003716652
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
370.50
ų
Cell a
8.1756
Å
Cell b
7.3393
Å
Cell c
7.0555
Å
α angle
69.55
°
β angle
72.62
°
γ angle
73.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3TeBr
Tl
6.00 · 60.0%
Te
2.00 · 20.0%
Br
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0387
eV/atom
Formation energy
-0.4853
eV/atom
Corrected total energy
-28.6802
eV
Raw total energy
-28.6802
eV

Electronic Structure

Indirect band gap
0.9867
eV
Direct band gap
1.2115
eV
DOS at Fermi level
-0.0179
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5249_spg2

Decomposition

Tl2Te TlBr

Computed at

2022-04-15 13:55:05.626901

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: agm003716652).

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 agm003716652
data_agm003716652
_cell_length_a     8.17560
_cell_length_b     7.33928
_cell_length_c     7.05549
_cell_angle_alpha  69.55243
_cell_angle_beta   72.62093
_cell_angle_gamma  73.26130
_cell_volume       370.49734
_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 0.75565 0.38533 0.62384 1.00000
  Tl2 Tl 0.94497 0.84421 0.87199 1.00000
  Tl3 Tl 0.45006 0.89589 0.82418 1.00000
  Tl4 Tl 0.24435 0.61467 0.37616 1.00000
  Tl5 Tl 0.05503 0.15579 0.12801 1.00000
  Tl6 Tl 0.54995 0.10412 0.17582 1.00000
  Te1 Te 0.80857 0.83009 0.49163 1.00000
  Te2 Te 0.19143 0.16990 0.50837 1.00000
  Br1 Br 0.30481 0.52517 0.83789 1.00000
  Br2 Br 0.69519 0.47483 0.16212 1.00000
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