Navigation

HEAS Data Platform · Materials Science Database

Te5Br3

Alexandria ALEX

Alex-ID: agm005492887 · Space group: Cmmm (#65)

Basic Information

Formula
Te5Br3
Alex-ID
agm005492887
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
251.72
ų
Cell a
8.5574
Å
Cell b
8.5574
Å
Cell c
3.7187
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te5Br3
Te
5.00 · 62.5%
Br
3.00 · 37.5%

Energy & Stability

Energy above hull
0.3816
eV/atom
Formation energy
0.2047
eV/atom
Corrected total energy
-19.0893
eV
Raw total energy
-19.0893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1296
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_212_spg65

Decomposition

Te2Br TeBr4

Computed at

2023-03-18 09:09:45.079014

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: agm005492887).

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 agm005492887
data_agm005492887
_cell_length_a     8.55736
_cell_length_b     8.55736
_cell_length_c     3.71873
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.42672
_cell_volume       251.72051
_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 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.00000 0.50000 0.00000 1.00000
  Te3 Te 0.50000 0.00000 0.00000 1.00000
  Te4 Te 0.23932 0.23932 0.50000 1.00000
  Te5 Te 0.76068 0.76068 0.50000 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.74871 0.25129 0.50000 1.00000
  Br3 Br 0.25129 0.74871 0.50000 1.00000
Get direct link