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Te(S3Cl)2

Alexandria ALEX

Alex-ID: agm005690810 · Space group: C2/m (#12)

Basic Information

Formula
Te(S3Cl)2
Alex-ID
agm005690810
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
314.94
ų
Cell a
4.0659
Å
Cell b
8.9305
Å
Cell c
8.9714
Å
α angle
104.66
°
β angle
89.51
°
γ angle
92.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te(S3Cl)2
Te
1.00 · 11.1%
S
6.00 · 66.7%
Cl
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1407
eV/atom
Formation energy
-0.6029
eV/atom
Corrected total energy
-35.8400
eV
Raw total energy
-31.8592
eV

Electronic Structure

Indirect band gap
0.0166
eV
Direct band gap
0.0166
eV
DOS at Fermi level
4.8753
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_73_spg2

Decomposition

TeS7Cl2 Te TeCl4

Computed at

2023-07-09 17:16:22.064157

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: agm005690810).

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 agm005690810
data_agm005690810
_cell_length_a     4.06585
_cell_length_b     8.93050
_cell_length_c     8.97141
_cell_angle_alpha  104.66007
_cell_angle_beta   89.51297
_cell_angle_gamma  92.09509
_cell_volume       314.93694
_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 0.00000 0.00000 0.00000 1.00000
  S1 S 0.90428 0.63166 0.36937 1.00000
  S2 S 0.09572 0.36834 0.63063 1.00000
  S3 S 0.90013 0.58394 0.71691 1.00000
  S4 S 0.87921 0.28252 0.41679 1.00000
  S5 S 0.12079 0.71748 0.58321 1.00000
  S6 S 0.09987 0.41606 0.28309 1.00000
  Cl1 Cl 0.48743 0.87793 0.12402 1.00000
  Cl2 Cl 0.51257 0.12207 0.87598 1.00000
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