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TeSBr

Alexandria ALEX

Alex-ID: agm002129113 · Space group: P1 (#1)

Basic Information

Formula
TeSBr
Alex-ID
agm002129113
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
239.53
ų
Cell a
5.6643
Å
Cell b
6.0655
Å
Cell c
7.0278
Å
α angle
96.69
°
β angle
90.54
°
γ angle
92.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeSBr
S
2.00 · 33.3%
Te
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0776
eV/atom
Formation energy
-0.2954
eV/atom
Corrected total energy
-19.6564
eV
Raw total energy
-18.3295
eV

Electronic Structure

Indirect band gap
1.4734
eV
Direct band gap
1.6878
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7078_spg1

Decomposition

TeS7Br2 Te2Br TeBr4

Computed at

2021-11-16 15:14:36

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: agm002129113).

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 agm002129113
data_agm002129113
_cell_length_a     5.66435
_cell_length_b     6.06547
_cell_length_c     7.02779
_cell_angle_alpha  96.69292
_cell_angle_beta   90.54398
_cell_angle_gamma  92.63831
_cell_volume       239.52689
_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
  S1 S 0.93961 0.58777 0.29553 1.00000
  S2 S 0.13391 0.35786 0.74514 1.00000
  Te1 Te 0.00859 0.94718 0.52077 1.00000
  Te2 Te 0.27828 0.52833 0.49159 1.00000
  Br1 Br 0.36514 0.09773 0.26249 1.00000
  Br2 Br 0.72415 0.84874 0.79234 1.00000
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