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Li2SiS3

Alexandria ALEX

Alex-ID: agm005290860 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Li2SiS3
Alex-ID
agm005290860
Elements
3
Sites
12
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
239.64
ų
Cell a
6.7746
Å
Cell b
6.7746
Å
Cell c
6.0010
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2SiS3
Li
4.00 · 33.3%
Si
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3895
eV/atom
Corrected total energy
-59.9403
eV
Raw total energy
-55.9595
eV

Electronic Structure

Indirect band gap
3.1887
eV
Direct band gap
3.2032
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_42_spg36

Decomposition

Li2SiS3

Computed at

2023-04-21 15:17:55.727450

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: agm005290860).

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 agm005290860
data_agm005290860
_cell_length_a     6.77463
_cell_length_b     6.77463
_cell_length_c     6.00104
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.53192
_cell_volume       239.63880
_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 0.81915 0.48902 0.00841 1.00000
  Li2 Li 0.18085 0.51098 0.50841 1.00000
  Li3 Li 0.51098 0.18085 0.50841 1.00000
  Li4 Li 0.48902 0.81915 0.00841 1.00000
  Si1 Si 0.16408 0.16408 0.99687 1.00000
  Si2 Si 0.83592 0.83592 0.49687 1.00000
  S1 S 0.84471 0.54195 0.41092 1.00000
  S2 S 0.15529 0.45805 0.91092 1.00000
  S3 S 0.45805 0.15529 0.91092 1.00000
  S4 S 0.54195 0.84471 0.41092 1.00000
  S5 S 0.13880 0.13880 0.36927 1.00000
  S6 S 0.86120 0.86120 0.86927 1.00000
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