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Te3Br5

Alexandria ALEX

Alex-ID: agm005495645 · Space group: Cmmm (#65)

Basic Information

Formula
Te3Br5
Alex-ID
agm005495645
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
248.69
ų
Cell a
8.2631
Å
Cell b
8.2631
Å
Cell c
3.8450
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te3Br5
Te
3.00 · 37.5%
Br
5.00 · 62.5%

Energy & Stability

Energy above hull
0.3810
eV/atom
Formation energy
0.0985
eV/atom
Corrected total energy
-17.0013
eV
Raw total energy
-17.0013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9611
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_122_spg65

Decomposition

Te2Br TeBr4

Computed at

2023-03-18 09:10:40.097341

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: agm005495645).

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 agm005495645
data_agm005495645
_cell_length_a     8.26311
_cell_length_b     8.26311
_cell_length_c     3.84505
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.69389
_cell_volume       248.68592
_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 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.81464 0.18536 0.50000 1.00000
  Te3 Te 0.18536 0.81464 0.50000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.00000 0.50000 0.00000 1.00000
  Br3 Br 0.50000 0.00000 0.00000 1.00000
  Br4 Br 0.29691 0.29691 0.50000 1.00000
  Br5 Br 0.70309 0.70309 0.50000 1.00000
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