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CsSCl3

Alexandria ALEX

Alex-ID: agm005755993 · Space group: Cm (#8)

Basic Information

Formula
CsSCl3
Alex-ID
agm005755993
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
338.13
ų
Cell a
7.9557
Å
Cell b
7.9550
Å
Cell c
7.8883
Å
α angle
55.94
°
β angle
59.45
°
γ angle
86.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSCl3
Cs
2.00 · 20.0%
S
2.00 · 20.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0845
eV/atom
Formation energy
-1.3227
eV/atom
Corrected total energy
-30.7176
eV
Raw total energy
-29.3907
eV

Electronic Structure

Indirect band gap
2.1124
eV
Direct band gap
2.1856
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_3915_spg8

Decomposition

Cs2SCl6 SCl CsCl

Computed at

2023-07-06 00:41:01.162294

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: agm005755993).

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 agm005755993
data_agm005755993
_cell_length_a     7.95569
_cell_length_b     7.95499
_cell_length_c     7.88835
_cell_angle_alpha  55.93886
_cell_angle_beta   59.44728
_cell_angle_gamma  86.52807
_cell_volume       338.12833
_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 0.83582 0.53312 0.16661 1.00000
  Cs2 Cs 0.34636 0.04343 0.16657 1.00000
  S1 S 0.07954 0.29838 0.66856 1.00000
  S2 S 0.96538 0.01172 0.06918 1.00000
  Cl1 Cl 0.28156 0.57431 0.19116 1.00000
  Cl2 Cl 0.28551 0.50735 0.66290 1.00000
  Cl3 Cl 0.30204 0.08571 0.65997 1.00000
  Cl4 Cl 0.83903 0.46273 0.74356 1.00000
  Cl5 Cl 0.70222 0.01512 0.32847 1.00000
  Cl6 Cl 0.87859 0.09792 0.66063 1.00000
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