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LiSmScS3

Alexandria ALEX

Alex-ID: agm005035115 · Space group: P2_1/m (#11)

Basic Information

Formula
LiSmScS3
Alex-ID
agm005035115
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
235.67
ų
Cell a
3.7642
Å
Cell b
7.7826
Å
Cell c
8.2987
Å
α angle
104.22
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSmScS3
Li
2.00 · 16.7%
Sm
2.00 · 16.7%
Sc
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1003
eV/atom
Formation energy
-2.1037
eV/atom
Corrected total energy
-75.9467
eV
Raw total energy
-71.9660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0333
eV
DOS at Fermi level
5.6799
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_379_spg11

Decomposition

Li3Sc5S8 LiSm3S4 LiScS2

Computed at

2022-07-06 01:40:07.180213

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: agm005035115).

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 agm005035115
data_agm005035115
_cell_length_a     3.76424
_cell_length_b     7.78261
_cell_length_c     8.29873
_cell_angle_alpha  104.21525
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       235.67170
_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 0.25000 0.09183 0.58910 1.00000
  Li2 Li 0.75000 0.90817 0.41090 1.00000
  Sm1 Sm 0.25000 0.19675 0.22980 1.00000
  Sm2 Sm 0.75000 0.80325 0.77020 1.00000
  Sc1 Sc 0.25000 0.66320 0.15714 1.00000
  Sc2 Sc 0.75000 0.33680 0.84286 1.00000
  S1 S 0.75000 0.89841 0.12904 1.00000
  S2 S 0.25000 0.10159 0.87096 1.00000
  S3 S 0.25000 0.77304 0.49368 1.00000
  S4 S 0.75000 0.22696 0.50632 1.00000
  S5 S 0.75000 0.44000 0.16802 1.00000
  S6 S 0.25000 0.56000 0.83198 1.00000
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