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TeSBr

Alexandria ALEX

Alex-ID: agm005651606 · Space group: P2_1/c (#14)

Basic Information

Formula
TeSBr
Alex-ID
agm005651606
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
495.89
ų
Cell a
6.8220
Å
Cell b
8.0630
Å
Cell c
9.0708
Å
α angle
90.00
°
β angle
90.00
°
γ angle
96.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeSBr
Te
4.00 · 33.3%
S
4.00 · 33.3%
Br
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0667
eV/atom
Formation energy
-0.3063
eV/atom
Corrected total energy
-39.4434
eV
Raw total energy
-36.7896
eV

Electronic Structure

Indirect band gap
1.3165
eV
Direct band gap
1.5000
eV
DOS at Fermi level
-0.0034
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9130_spg14

Decomposition

TeS7Br2 Te2Br TeBr4

Computed at

2023-06-18 12:21:37.143270

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: agm005651606).

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 agm005651606
data_agm005651606
_cell_length_a     6.82201
_cell_length_b     8.06305
_cell_length_c     9.07076
_cell_angle_alpha  89.99998
_cell_angle_beta   90.00000
_cell_angle_gamma  96.34617
_cell_volume       495.89047
_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 0.54945 0.29591 0.09725 1.00000
  Te2 Te 0.45055 0.20409 0.59725 1.00000
  Te3 Te 0.45055 0.70409 0.90275 1.00000
  Te4 Te 0.54945 0.79591 0.40275 1.00000
  S1 S 0.73676 0.54364 0.09235 1.00000
  S2 S 0.26324 0.95636 0.59235 1.00000
  S3 S 0.26324 0.45636 0.90765 1.00000
  S4 S 0.73676 0.04364 0.40765 1.00000
  Br1 Br 0.29496 0.85949 0.14479 1.00000
  Br2 Br 0.70504 0.64051 0.64479 1.00000
  Br3 Br 0.70504 0.14051 0.85521 1.00000
  Br4 Br 0.29496 0.35949 0.35521 1.00000
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