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Te2Br3

Alexandria ALEX

Alex-ID: agm005407524 · Space group: R-3m (#166)

Basic Information

Formula
Te2Br3
Alex-ID
agm005407524
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
174.90
ų
Cell a
8.9926
Å
Cell b
8.9926
Å
Cell c
8.9926
Å
α angle
31.37
°
β angle
31.37
°
γ angle
31.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te2Br3
Te
2.00 · 40.0%
Br
3.00 · 60.0%

Energy & Stability

Energy above hull
0.4760
eV/atom
Formation energy
0.2041
eV/atom
Corrected total energy
-10.2817
eV
Raw total energy
-10.2817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5245
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_83_spg166

Decomposition

Te2Br TeBr4

Computed at

2023-03-17 10:57:58.432901

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: agm005407524).

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 agm005407524
data_agm005407524
_cell_length_a     8.99265
_cell_length_b     8.99265
_cell_length_c     8.99265
_cell_angle_alpha  31.36840
_cell_angle_beta   31.36840
_cell_angle_gamma  31.36840
_cell_volume       174.90227
_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
  Te1 Te 0.39642 0.39642 0.39642 1.00000
  Te2 Te 0.60358 0.60358 0.60358 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.76541 0.76541 0.76541 1.00000
  Br3 Br 0.23459 0.23459 0.23459 1.00000
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