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Te2Se3Br

Alexandria ALEX

Alex-ID: agm005691595 · Space group: P-1 (#2)

Basic Information

Formula
Te2Se3Br
Alex-ID
agm005691595
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
422.73
ų
Cell a
4.0704
Å
Cell b
8.6255
Å
Cell c
12.1673
Å
α angle
96.43
°
β angle
92.16
°
γ angle
94.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te2Se3Br
Te
4.00 · 33.3%
Se
6.00 · 50.0%
Br
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0269
eV/atom
Formation energy
-0.0558
eV/atom
Corrected total energy
-37.5256
eV
Raw total energy
-37.5256
eV

Electronic Structure

Indirect band gap
0.4924
eV
Direct band gap
0.6944
eV
DOS at Fermi level
-0.1878
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2309_spg2

Decomposition

Te2Br TeSe2 TeBr4

Computed at

2023-08-24 22:12:17.582355

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: agm005691595).

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 agm005691595
data_agm005691595
_cell_length_a     4.07040
_cell_length_b     8.62551
_cell_length_c     12.16727
_cell_angle_alpha  96.42931
_cell_angle_beta   92.15510
_cell_angle_gamma  94.49527
_cell_volume       422.72738
_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 0.65251 0.33016 0.40908 1.00000
  Te2 Te 0.34749 0.66984 0.59092 1.00000
  Te3 Te 0.26323 0.07207 0.13651 1.00000
  Te4 Te 0.73677 0.92793 0.86349 1.00000
  Se1 Se 0.74504 0.61954 0.40392 1.00000
  Se2 Se 0.25787 0.15728 0.92816 1.00000
  Se3 Se 0.82661 0.30174 0.18555 1.00000
  Se4 Se 0.25496 0.38046 0.59608 1.00000
  Se5 Se 0.17339 0.69826 0.81445 1.00000
  Se6 Se 0.74213 0.84272 0.07184 1.00000
  Br1 Br 0.25151 0.98703 0.35429 1.00000
  Br2 Br 0.74849 0.01297 0.64571 1.00000
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