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LiSnS2

Alexandria ALEX

Alex-ID: agm005682010 · Space group: P1 (#1)

Basic Information

Formula
LiSnS2
Alex-ID
agm005682010
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
192.73
ų
Cell a
3.8856
Å
Cell b
8.3442
Å
Cell c
7.9533
Å
α angle
60.76
°
β angle
118.30
°
γ angle
93.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSnS2
Li
2.00 · 25.0%
Sn
2.00 · 25.0%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0549
eV/atom
Formation energy
-1.0637
eV/atom
Corrected total energy
-36.8526
eV
Raw total energy
-34.1988
eV

Electronic Structure

Indirect band gap
0.6816
eV
Direct band gap
0.8588
eV
DOS at Fermi level
-0.0342
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_4552_spg6

Decomposition

Li2SnS3 SnS

Computed at

2023-07-14 17:34:10.477888

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: agm005682010).

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 agm005682010
data_agm005682010
_cell_length_a     3.88563
_cell_length_b     8.34422
_cell_length_c     7.95326
_cell_angle_alpha  60.75748
_cell_angle_beta   118.29637
_cell_angle_gamma  93.07839
_cell_volume       192.73428
_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 0.16001 0.33050 0.64792 1.00000
  Li2 Li 0.33441 0.83157 0.70250 1.00000
  Sn1 Sn 0.26500 0.85260 0.20043 1.00000
  Sn2 Sn 0.23009 0.34582 0.18000 1.00000
  S1 S 0.06931 0.68810 0.96648 1.00000
  S2 S 0.01625 0.67485 0.47899 1.00000
  S3 S 0.60842 0.22638 0.06665 1.00000
  S4 S 0.57355 0.18007 0.57985 1.00000
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