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Li2SiS

Alexandria ALEX

Alex-ID: agm002090751 · Space group: R3m (#160)

Basic Information

Formula
Li2SiS
Alex-ID
agm002090751
Elements
3
Sites
16
Space group
R3m (#160)
Crystal system
trigonal
Volume
283.05
ų
Cell a
10.8736
Å
Cell b
3.9194
Å
Cell c
6.7918
Å
α angle
90.00
°
β angle
102.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2SiS
Li
8.00 · 50.0%
Si
4.00 · 25.0%
S
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1848
eV/atom
Formation energy
-0.9828
eV/atom
Corrected total energy
-69.2370
eV
Raw total energy
-66.5831
eV

Electronic Structure

Indirect band gap
1.5100
eV
Direct band gap
1.5100
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_5706_spg160

Decomposition

Li2S Si

Computed at

2021-11-10 20:14:20.672548

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: agm002090751).

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 agm002090751
data_agm002090751
_cell_length_a     10.87357
_cell_length_b     3.91942
_cell_length_c     6.79177
_cell_angle_alpha  90.00000
_cell_angle_beta   102.07361
_cell_angle_gamma  90.00000
_cell_volume       283.04964
_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 0.83228 0.00000 0.71337 1.00000
  Li2 Li 0.83228 0.50000 0.21337 1.00000
  Li3 Li 0.66310 0.00000 0.32280 1.00000
  Li4 Li 0.66310 0.50000 0.82280 1.00000
  Li5 Li 0.47757 0.00000 0.59116 1.00000
  Li6 Li 0.47757 0.50000 0.09116 1.00000
  Li7 Li 0.32665 0.00000 0.87410 1.00000
  Li8 Li 0.32665 0.50000 0.37410 1.00000
  Si1 Si 0.07348 0.00000 0.79341 1.00000
  Si2 Si 0.07348 0.50000 0.29341 1.00000
  Si3 Si 0.99562 0.00000 0.10072 1.00000
  Si4 Si 0.99562 0.50000 0.60072 1.00000
  S1 S 0.76527 0.00000 0.02401 1.00000
  S2 S 0.76527 0.50000 0.52401 1.00000
  S3 S 0.43510 0.00000 0.24389 1.00000
  S4 S 0.43510 0.50000 0.74389 1.00000
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