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Te2Se2Br

Alexandria ALEX

Alex-ID: agm005890582 · Space group: C2/m (#12)

Basic Information

Formula
Te2Se2Br
Alex-ID
agm005890582
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
364.23
ų
Cell a
3.8890
Å
Cell b
12.3288
Å
Cell c
8.5491
Å
α angle
113.48
°
β angle
103.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te2Se2Br
Te
4.00 · 40.0%
Se
4.00 · 40.0%
Br
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0895
eV/atom
Formation energy
-0.0085
eV/atom
Corrected total energy
-29.9595
eV
Raw total energy
-29.9595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
2.8754
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3041_spg12

Decomposition

Te2Br TeSe2 TeBr4

Computed at

2023-08-04 09:22:51.837325

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: agm005890582).

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 agm005890582
data_agm005890582
_cell_length_a     3.88899
_cell_length_b     12.32885
_cell_length_c     8.54905
_cell_angle_alpha  113.47539
_cell_angle_beta   103.14712
_cell_angle_gamma  89.99993
_cell_volume       364.22927
_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 0.82639 0.09318 0.65278 1.00000
  Te2 Te 0.17361 0.90682 0.34722 1.00000
  Te3 Te 0.58979 0.33163 0.17959 1.00000
  Te4 Te 0.41021 0.66837 0.82041 1.00000
  Se1 Se 0.93997 0.82478 0.87995 1.00000
  Se2 Se 0.06003 0.17522 0.12005 1.00000
  Se3 Se 0.64930 0.75196 0.29860 1.00000
  Se4 Se 0.35070 0.24804 0.70140 1.00000
  Br1 Br 0.86463 0.47223 0.72927 1.00000
  Br2 Br 0.13537 0.52777 0.27073 1.00000
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