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LiIn4SbS8

Alexandria ALEX

Alex-ID: agm004919652 · Space group: R3m (#160)

Basic Information

Formula
LiIn4SbS8
Alex-ID
agm004919652
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
334.53
ų
Cell a
7.8035
Å
Cell b
7.8035
Å
Cell c
7.7806
Å
α angle
59.90
°
β angle
59.90
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiIn4SbS8
Li
1.00 · 7.1%
In
4.00 · 28.6%
Sb
1.00 · 7.1%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0229
eV/atom
Formation energy
-0.9574
eV/atom
Corrected total energy
-63.5375
eV
Raw total energy
-58.2299
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.8253
eV
DOS at Fermi level
1.7302
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_5_spg160

Decomposition

LiIn5S8 InSbS3 LiInS2

Computed at

2022-07-02 11:57:24.744736

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: agm004919652).

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 agm004919652
data_agm004919652
_cell_length_a     7.80348
_cell_length_b     7.80348
_cell_length_c     7.78057
_cell_angle_alpha  59.90253
_cell_angle_beta   59.90253
_cell_angle_gamma  60.00000
_cell_volume       334.52715
_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 0.37471 0.37471 0.87586 1.00000
  In1 In 0.62282 0.62282 0.13155 1.00000
  In2 In 0.00715 0.48392 0.50177 1.00000
  In3 In 0.48392 0.00715 0.50177 1.00000
  In4 In 0.00715 0.00715 0.50177 1.00000
  Sb1 Sb 0.00780 0.00780 0.97661 1.00000
  S1 S 0.24757 0.76833 0.73653 1.00000
  S2 S 0.76833 0.24757 0.73653 1.00000
  S3 S 0.24757 0.24757 0.73653 1.00000
  S4 S 0.24413 0.24413 0.26760 1.00000
  S5 S 0.75075 0.22850 0.27000 1.00000
  S6 S 0.22850 0.75075 0.27000 1.00000
  S7 S 0.75075 0.75075 0.27000 1.00000
  S8 S 0.75883 0.75883 0.72350 1.00000
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