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LiSm2AlS5

Alexandria ALEX

Alex-ID: agm005159084 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiSm2AlS5
Alex-ID
agm005159084
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
363.25
ų
Cell a
3.8389
Å
Cell b
8.6109
Å
Cell c
11.2725
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSm2AlS5
Li
2.00 · 11.1%
Sm
4.00 · 22.2%
Al
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0424
eV/atom
Formation energy
-2.0465
eV/atom
Corrected total energy
-108.3243
eV
Raw total energy
-101.6897
eV

Electronic Structure

Indirect band gap
1.3184
eV
Direct band gap
1.5327
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_200_spg36

Decomposition

LiAlS2 Sm2S3

Computed at

2023-01-08 08:56:18.613211

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: agm005159084).

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 agm005159084
data_agm005159084
_cell_length_a     3.83888
_cell_length_b     8.61086
_cell_length_c     11.27248
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.87997
_cell_volume       363.24876
_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 0.78550 0.57099 0.51878 1.00000
  Li2 Li 0.21450 0.42901 0.01878 1.00000
  Sm1 Sm 0.86788 0.73575 0.80443 1.00000
  Sm2 Sm 0.12180 0.24361 0.68233 1.00000
  Sm3 Sm 0.13212 0.26425 0.30443 1.00000
  Sm4 Sm 0.87820 0.75639 0.18233 1.00000
  Al1 Al 0.56978 0.13956 0.95552 1.00000
  Al2 Al 0.43022 0.86044 0.45552 1.00000
  S1 S 0.35845 0.71691 0.00010 1.00000
  S2 S 0.68594 0.37189 0.85421 1.00000
  S3 S 0.50130 0.00261 0.78217 1.00000
  S4 S 0.29343 0.58686 0.66654 1.00000
  S5 S 0.95554 0.91108 0.55989 1.00000
  S6 S 0.64155 0.28309 0.50010 1.00000
  S7 S 0.31406 0.62811 0.35421 1.00000
  S8 S 0.49870 0.99739 0.28217 1.00000
  S9 S 0.70657 0.41314 0.16654 1.00000
  S10 S 0.04446 0.08892 0.05989 1.00000
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