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TlTeBr3

Alexandria ALEX

Alex-ID: agm005751126 · Space group: P-1 (#2)

Basic Information

Formula
TlTeBr3
Alex-ID
agm005751126
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
422.77
ų
Cell a
6.5758
Å
Cell b
6.4492
Å
Cell c
11.7834
Å
α angle
75.73
°
β angle
60.92
°
γ angle
80.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlTeBr3
Tl
2.00 · 20.0%
Te
2.00 · 20.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0847
eV/atom
Formation energy
-0.4680
eV/atom
Corrected total energy
-25.7330
eV
Raw total energy
-25.7330
eV

Electronic Structure

Indirect band gap
1.3332
eV
Direct band gap
1.3408
eV
DOS at Fermi level
-0.0010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7023_spg2

Decomposition

Tl2TeBr6 Te

Computed at

2023-07-03 02:38:42.343333

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: agm005751126).

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 agm005751126
data_agm005751126
_cell_length_a     6.57577
_cell_length_b     6.44924
_cell_length_c     11.78338
_cell_angle_alpha  75.72833
_cell_angle_beta   60.91708
_cell_angle_gamma  80.82847
_cell_volume       422.77214
_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 0.93352 0.56255 0.09231 1.00000
  Tl2 Tl 0.16970 0.96280 0.37120 1.00000
  Te1 Te 0.47818 0.28752 0.43607 1.00000
  Te2 Te 0.62488 0.23852 0.02747 1.00000
  Br1 Br 0.32172 0.51617 0.22890 1.00000
  Br2 Br 0.20660 0.54965 0.59340 1.00000
  Br3 Br 0.62823 0.06395 0.59886 1.00000
  Br4 Br 0.47535 0.46246 0.86449 1.00000
  Br5 Br 0.78096 0.00967 0.23474 1.00000
  Br6 Br 0.89689 0.97650 0.87018 1.00000
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