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Li2InBS4

Alexandria ALEX

Alex-ID: agm004786331 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Li2InBS4
Alex-ID
agm004786331
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
333.94
ų
Cell a
7.6393
Å
Cell b
7.6393
Å
Cell c
7.3187
Å
α angle
111.44
°
β angle
111.44
°
γ angle
103.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2InBS4
Li
4.00 · 25.0%
In
2.00 · 12.5%
B
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2465
eV/atom
Formation energy
-0.9558
eV/atom
Corrected total energy
-74.8624
eV
Raw total energy
-69.5548
eV

Electronic Structure

Indirect band gap
1.8351
eV
Direct band gap
1.8770
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_472_spg15

Decomposition

Li3BS3 LiInS2 Li5B7S13

Computed at

2022-07-16 19:51:48.474547

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: agm004786331).

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 agm004786331
data_agm004786331
_cell_length_a     7.63931
_cell_length_b     7.63931
_cell_length_c     7.31873
_cell_angle_alpha  111.43674
_cell_angle_beta   111.43686
_cell_angle_gamma  103.87363
_cell_volume       333.94384
_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 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Li4 Li 0.50000 0.50000 1.00000 1.00000
  In1 In 0.00000 0.50000 0.00001 1.00000
  In2 In 1.00000 0.50000 0.49999 1.00000
  B1 B 0.50000 0.50000 0.50000 1.00000
  B2 B 0.99999 0.00000 1.00000 1.00000
  S1 S 0.27397 0.68487 0.94867 1.00000
  S2 S 0.81512 0.22604 0.55133 1.00000
  S3 S 0.18487 0.77395 0.44867 1.00000
  S4 S 0.72605 0.31513 0.05133 1.00000
  S5 S 0.83981 0.85742 0.05189 1.00000
  S6 S 0.64257 0.66019 0.44812 1.00000
  S7 S 0.35742 0.33982 0.55188 1.00000
  S8 S 0.16018 0.14258 0.94812 1.00000
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