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CsLiSiS3

Alexandria ALEX

Alex-ID: agm005029324 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CsLiSiS3
Alex-ID
agm005029324
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
359.51
ų
Cell a
7.1015
Å
Cell b
7.1015
Å
Cell c
8.9574
Å
α angle
64.05
°
β angle
64.05
°
γ angle
70.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsLiSiS3
Cs
2.00 · 16.7%
Li
2.00 · 16.7%
Si
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1228
eV/atom
Formation energy
-1.3164
eV/atom
Corrected total energy
-56.9479
eV
Raw total energy
-52.9671
eV

Electronic Structure

Indirect band gap
2.4998
eV
Direct band gap
2.4998
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_631_spg12

Decomposition

Cs2SiS3 Li2SiS3

Computed at

2022-07-06 02:39:37.711050

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: agm005029324).

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 agm005029324
data_agm005029324
_cell_length_a     7.10150
_cell_length_b     7.10150
_cell_length_c     8.95738
_cell_angle_alpha  64.04576
_cell_angle_beta   64.04576
_cell_angle_gamma  70.50288
_cell_volume       359.51267
_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 0.72786 0.72786 0.85432 1.00000
  Cs2 Cs 0.27214 0.27214 0.14568 1.00000
  Li1 Li 0.31326 0.68674 0.50000 1.00000
  Li2 Li 0.68674 0.31326 0.50000 1.00000
  Si1 Si 0.13839 0.13839 0.71046 1.00000
  Si2 Si 0.86161 0.86161 0.28954 1.00000
  S1 S 0.31361 0.31361 0.71591 1.00000
  S2 S 0.26319 0.83038 0.72202 1.00000
  S3 S 0.83038 0.26319 0.72202 1.00000
  S4 S 0.16962 0.73681 0.27798 1.00000
  S5 S 0.73681 0.16962 0.27798 1.00000
  S6 S 0.68639 0.68639 0.28409 1.00000
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