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AlTeBr

Alexandria ALEX

Alex-ID: agm002114530 · Space group: P1 (#1)

Basic Information

Formula
AlTeBr
Alex-ID
agm002114530
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
217.17
ų
Cell a
4.4392
Å
Cell b
7.1462
Å
Cell c
7.4231
Å
α angle
71.09
°
β angle
80.58
°
γ angle
78.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlTeBr
Te
2.00 · 33.3%
Al
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3163
eV/atom
Formation energy
-0.4440
eV/atom
Corrected total energy
-19.7841
eV
Raw total energy
-19.7841
eV

Electronic Structure

Indirect band gap
1.5118
eV
Direct band gap
1.6701
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2860_spg1

Decomposition

AlTeBr

Computed at

2021-09-23 12:06:58

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: agm002114530).

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 agm002114530
data_agm002114530
_cell_length_a     4.43918
_cell_length_b     7.14623
_cell_length_c     7.42309
_cell_angle_alpha  71.09499
_cell_angle_beta   80.58044
_cell_angle_gamma  78.67296
_cell_volume       217.16990
_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 0.70245 0.73188 0.99497 1.00000
  Te2 Te 0.51343 0.98842 0.64510 1.00000
  Al1 Al 0.91666 0.09710 0.81501 1.00000
  Al2 Al 0.01229 0.40759 0.88616 1.00000
  Br1 Br 0.30532 0.54737 0.59429 1.00000
  Br2 Br 0.30243 0.25829 0.15478 1.00000
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