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Cs(S3Cl)2

Alexandria ALEX

Alex-ID: agm005665661 · Space group: P-1 (#2)

Basic Information

Formula
Cs(S3Cl)2
Alex-ID
agm005665661
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
292.29
ų
Cell a
10.6356
Å
Cell b
5.1720
Å
Cell c
6.0903
Å
α angle
116.98
°
β angle
82.04
°
γ angle
101.31
°

Composition

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

Energy & Stability

Energy above hull
0.2158
eV/atom
Formation energy
-0.7541
eV/atom
Corrected total energy
-34.9154
eV
Raw total energy
-30.9347
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8621
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3228_spg2

Decomposition

CsS3Cl CsS15 SCl

Computed at

2023-07-12 23:35:12.211912

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: agm005665661).

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 agm005665661
data_agm005665661
_cell_length_a     10.63559
_cell_length_b     5.17200
_cell_length_c     6.09028
_cell_angle_alpha  116.97846
_cell_angle_beta   82.03877
_cell_angle_gamma  101.30577
_cell_volume       292.28819
_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
  Cs1 Cs 0.00001 0.00000 1.00000 1.00000
  S1 S 0.59307 0.83759 0.26464 1.00000
  S2 S 0.73264 0.79540 0.44413 1.00000
  S3 S 0.56713 0.42197 0.22381 1.00000
  S4 S 0.40691 0.16241 0.73536 1.00000
  S5 S 0.26737 0.20460 0.55587 1.00000
  S6 S 0.43286 0.57804 0.77620 1.00000
  Cl1 Cl 0.13612 0.73739 0.37199 1.00000
  Cl2 Cl 0.86389 0.26260 0.62800 1.00000
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