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TeS4Cl

Alexandria ALEX

Alex-ID: agm005752440 · Space group: P-1 (#2)

Basic Information

Formula
TeS4Cl
Alex-ID
agm005752440
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
440.40
ų
Cell a
9.1343
Å
Cell b
25.7219
Å
Cell c
13.6098
Å
α angle
21.65
°
β angle
32.70
°
γ angle
22.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeS4Cl
Te
2.00 · 16.7%
S
8.00 · 66.7%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1463
eV/atom
Formation energy
-0.5126
eV/atom
Corrected total energy
-47.9614
eV
Raw total energy
-42.6537
eV

Electronic Structure

Indirect band gap
1.3969
eV
Direct band gap
1.5323
eV
DOS at Fermi level
-0.0005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_3542_spg2

Decomposition

TeS7Cl2 Te TeS2

Computed at

2023-07-31 20:15:06.742160

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: agm005752440).

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 agm005752440
data_agm005752440
_cell_length_a     9.13433
_cell_length_b     25.72186
_cell_length_c     13.60977
_cell_angle_alpha  21.65224
_cell_angle_beta   32.69654
_cell_angle_gamma  22.14387
_cell_volume       440.39995
_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 0.17336 0.82822 0.11275 1.00000
  Te2 Te 0.82664 0.17178 0.88725 1.00000
  S1 S 0.62894 0.39282 0.47186 1.00000
  S2 S 0.73780 0.55558 0.16777 1.00000
  S3 S 0.33170 0.78757 0.62000 1.00000
  S4 S 0.02043 0.82213 0.83499 1.00000
  S5 S 0.37106 0.60718 0.52814 1.00000
  S6 S 0.66830 0.21243 0.38000 1.00000
  S7 S 0.26220 0.44442 0.83223 1.00000
  S8 S 0.97957 0.17787 0.16501 1.00000
  Cl1 Cl 0.92156 0.15105 0.48830 1.00000
  Cl2 Cl 0.07844 0.84895 0.51170 1.00000
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