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Te3Br4

Alexandria ALEX

Alex-ID: agm005485250 · Space group: I4/mmm (#139)

Basic Information

Formula
Te3Br4
Alex-ID
agm005485250
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
206.45
ų
Cell a
14.0753
Å
Cell b
14.0753
Å
Cell c
14.0753
Å
α angle
164.21
°
β angle
164.21
°
γ angle
22.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te3Br4
Te
3.00 · 42.9%
Br
4.00 · 57.1%

Energy & Stability

Energy above hull
0.4846
eV/atom
Formation energy
0.2247
eV/atom
Corrected total energy
-14.5435
eV
Raw total energy
-14.5435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0337
eV
DOS at Fermi level
6.1332
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A3B4_21_spg139

Decomposition

Te2Br TeBr4

Computed at

2023-03-17 22:54:38.914971

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: agm005485250).

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 agm005485250
data_agm005485250
_cell_length_a     14.07535
_cell_length_b     14.07535
_cell_length_c     14.07535
_cell_angle_alpha  164.20948
_cell_angle_beta   164.20948
_cell_angle_gamma  22.40301
_cell_volume       206.45315
_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 0.72358 0.72358 0.00000 1.00000
  Te3 Te 0.27642 0.27642 0.00000 1.00000
  Br1 Br 0.84829 0.84829 0.00000 1.00000
  Br2 Br 0.15171 0.15171 0.00000 1.00000
  Br3 Br 0.55813 0.55813 0.00000 1.00000
  Br4 Br 0.44187 0.44187 0.00000 1.00000
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