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Li4Sc3InS8

Alexandria ALEX

Alex-ID: agm004727232 · Space group: R-3m (#166)

Basic Information

Formula
Li4Sc3InS8
Alex-ID
agm004727232
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
292.92
ų
Cell a
7.4285
Å
Cell b
7.4818
Å
Cell c
7.4285
Å
α angle
119.78
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Sc3InS8
Li
4.00 · 25.0%
Sc
3.00 · 18.8%
In
1.00 · 6.3%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0306
eV/atom
Formation energy
-1.8631
eV/atom
Corrected total energy
-92.2494
eV
Raw total energy
-86.9417
eV

Electronic Structure

Indirect band gap
1.2877
eV
Direct band gap
1.2877
eV
DOS at Fermi level
-0.0008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

LiScS2 LiInS2

Computed at

2023-02-04 15:15:02.401526

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: agm004727232).

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 agm004727232
data_agm004727232
_cell_length_a     7.42851
_cell_length_b     7.48184
_cell_length_c     7.42848
_cell_angle_alpha  119.77685
_cell_angle_beta   120.00010
_cell_angle_gamma  90.00000
_cell_volume       292.92117
_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 0.00000 1.00000
  Li4 Li 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.50000 0.50000 0.50000 1.00000
  Sc3 Sc 0.00000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.50000 0.00000 1.00000
  S1 S 0.25016 0.74347 0.99338 1.00000
  S2 S 0.25022 0.74350 0.50045 1.00000
  S3 S 0.25391 0.26177 0.50782 1.00000
  S4 S 0.74322 0.74347 0.99338 1.00000
  S5 S 0.25678 0.25653 0.00662 1.00000
  S6 S 0.74609 0.73823 0.49218 1.00000
  S7 S 0.74978 0.25650 0.49955 1.00000
  S8 S 0.74984 0.25653 0.00662 1.00000
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