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Te2S3Br

Alexandria ALEX

Alex-ID: agm005691604 · Space group: P-1 (#2)

Basic Information

Formula
Te2S3Br
Alex-ID
agm005691604
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
386.82
ų
Cell a
7.1357
Å
Cell b
10.8707
Å
Cell c
7.2583
Å
α angle
127.49
°
β angle
73.96
°
γ angle
119.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te2S3Br
Te
4.00 · 33.3%
S
6.00 · 50.0%
Br
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0525
eV/atom
Formation energy
-0.3530
eV/atom
Corrected total energy
-44.9129
eV
Raw total energy
-40.9322
eV

Electronic Structure

Indirect band gap
1.2307
eV
Direct band gap
1.3723
eV
DOS at Fermi level
-0.0012
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_3011_spg2

Decomposition

TeS7Br2 Te2Br Te

Computed at

2023-08-25 04:39:07.632765

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: agm005691604).

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 agm005691604
data_agm005691604
_cell_length_a     7.13566
_cell_length_b     10.87073
_cell_length_c     7.25830
_cell_angle_alpha  127.48559
_cell_angle_beta   73.96355
_cell_angle_gamma  119.94371
_cell_volume       386.81810
_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 0.78736 0.22213 0.07220 1.00000
  Te2 Te 0.21264 0.77787 0.92780 1.00000
  Te3 Te 0.55004 0.21668 0.63017 1.00000
  Te4 Te 0.44996 0.78332 0.36983 1.00000
  S1 S 0.04785 0.47382 0.59259 1.00000
  S2 S 0.75392 0.03589 0.39509 1.00000
  S3 S 0.54712 0.81664 0.70926 1.00000
  S4 S 0.45288 0.18336 0.29074 1.00000
  S5 S 0.24608 0.96411 0.60491 1.00000
  S6 S 0.95215 0.52618 0.40741 1.00000
  Br1 Br 0.78307 0.65960 0.15822 1.00000
  Br2 Br 0.21693 0.34040 0.84178 1.00000
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