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LiSiS2

Alexandria ALEX

Alex-ID: agm005802695 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
LiSiS2
Alex-ID
agm005802695
Elements
3
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
153.71
ų
Cell a
3.4631
Å
Cell b
7.0880
Å
Cell c
6.2961
Å
α angle
95.96
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSiS2
Li
2.00 · 25.0%
Si
2.00 · 25.0%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0386
eV/atom
Formation energy
-1.2138
eV/atom
Corrected total energy
-40.8940
eV
Raw total energy
-38.2402
eV

Electronic Structure

Indirect band gap
1.9023
eV
Direct band gap
1.9186
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9245_spg10

Decomposition

Li2SiS3 SiS2 Si

Computed at

2023-07-12 05:56:11.674033

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: agm005802695).

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 agm005802695
data_agm005802695
_cell_length_a     3.46306
_cell_length_b     7.08803
_cell_length_c     6.29609
_cell_angle_alpha  95.95792
_cell_angle_beta   90.00032
_cell_angle_gamma  89.99889
_cell_volume       153.71065
_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
  Li1 Li 0.03198 0.20352 0.72717 1.00000
  Li2 Li 0.03203 0.70349 0.72815 1.00000
  Si1 Si 0.53220 0.86776 0.26739 1.00000
  Si2 Si 0.53222 0.53990 0.18832 1.00000
  S1 S 0.03219 0.96576 0.08928 1.00000
  S2 S 0.03222 0.44222 0.36669 1.00000
  S3 S 0.53212 0.45869 0.86107 1.00000
  S4 S 0.53210 0.94855 0.59474 1.00000
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