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LiSmDyS3

Alexandria ALEX

Alex-ID: agm005035219 · Space group: P2_1/m (#11)

Basic Information

Formula
LiSmDyS3
Alex-ID
agm005035219
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
254.67
ų
Cell a
3.8365
Å
Cell b
8.0893
Å
Cell c
8.4004
Å
α angle
102.35
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSmDyS3
Li
2.00 · 16.7%
Sm
2.00 · 16.7%
Dy
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0981
eV/atom
Formation energy
-2.1530
eV/atom
Corrected total energy
-73.0830
eV
Raw total energy
-69.1023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0869
eV
DOS at Fermi level
3.5770
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_375_spg11

Decomposition

LiDyS2 LiSm3S4 LiDy3S4

Computed at

2022-07-06 01:40:02.955843

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: agm005035219).

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 agm005035219
data_agm005035219
_cell_length_a     3.83649
_cell_length_b     8.08925
_cell_length_c     8.40045
_cell_angle_alpha  102.35371
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       254.66592
_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 0.08705 0.58395 1.00000
  Li2 Li 0.75000 0.91295 0.41605 1.00000
  Sm1 Sm 0.25000 0.18614 0.22063 1.00000
  Sm2 Sm 0.75000 0.81386 0.77937 1.00000
  Dy1 Dy 0.25000 0.66237 0.16658 1.00000
  Dy2 Dy 0.75000 0.33763 0.83342 1.00000
  S1 S 0.75000 0.90338 0.13256 1.00000
  S2 S 0.25000 0.09662 0.86744 1.00000
  S3 S 0.25000 0.78521 0.50423 1.00000
  S4 S 0.75000 0.21479 0.49577 1.00000
  S5 S 0.75000 0.42580 0.17122 1.00000
  S6 S 0.25000 0.57420 0.82878 1.00000
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