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Te3As2Br

Alexandria ALEX

Alex-ID: agm005877490 · Space group: C2/m (#12)

Basic Information

Formula
Te3As2Br
Alex-ID
agm005877490
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
378.58
ų
Cell a
3.8059
Å
Cell b
8.4045
Å
Cell c
12.3570
Å
α angle
82.60
°
β angle
81.14
°
γ angle
76.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te3As2Br
Te
6.00 · 50.0%
As
4.00 · 33.3%
Br
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0482
eV/atom
Formation energy
-0.0762
eV/atom
Corrected total energy
-41.7083
eV
Raw total energy
-41.7083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0205
eV
DOS at Fermi level
4.6370
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_993_spg12

Decomposition

TeAsBr Te Te3As2

Computed at

2023-08-07 04:38:50.063920

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: agm005877490).

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 agm005877490
data_agm005877490
_cell_length_a     3.80589
_cell_length_b     8.40453
_cell_length_c     12.35697
_cell_angle_alpha  82.59707
_cell_angle_beta   81.14101
_cell_angle_gamma  76.91273
_cell_volume       378.58173
_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 0.12052 0.97408 0.78488 1.00000
  Te2 Te 0.87948 0.02592 0.21512 1.00000
  Te3 Te 0.37340 0.28406 0.96915 1.00000
  Te4 Te 0.62660 0.71594 0.03085 1.00000
  Te5 Te 0.62629 0.21094 0.53648 1.00000
  Te6 Te 0.37371 0.78906 0.46352 1.00000
  As1 As 0.23694 0.64288 0.88325 1.00000
  As2 As 0.76306 0.35712 0.11675 1.00000
  As3 As 0.73870 0.89717 0.62544 1.00000
  As4 As 0.26130 0.10283 0.37456 1.00000
  Br1 Br 0.86806 0.54571 0.71817 1.00000
  Br2 Br 0.13194 0.45429 0.28183 1.00000
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