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LiSm2PuS5

Alexandria ALEX

Alex-ID: agm005159156 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiSm2PuS5
Alex-ID
agm005159156
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
385.26
ų
Cell a
3.9700
Å
Cell b
8.4465
Å
Cell c
11.8201
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSm2PuS5
Li
2.00 · 11.1%
Sm
4.00 · 22.2%
Pu
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0945
eV/atom
Formation energy
-2.1321
eV/atom
Corrected total energy
-131.0382
eV
Raw total energy
-124.4036
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
24.0531
Total magnetisation
10.0015
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

LiSmS2 Pu2S3 Sm2S3

Computed at

2023-01-09 16:28:52.941281

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: agm005159156).

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 agm005159156
data_agm005159156
_cell_length_a     3.96997
_cell_length_b     8.44654
_cell_length_c     11.82008
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.59196
_cell_volume       385.25701
_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 0.51708 0.03416 0.97987 1.00000
  Li2 Li 0.48292 0.96584 0.47987 1.00000
  Sm1 Sm 0.87648 0.75295 0.79818 1.00000
  Sm2 Sm 0.10850 0.21700 0.68483 1.00000
  Sm3 Sm 0.12352 0.24705 0.29818 1.00000
  Sm4 Sm 0.89150 0.78300 0.18483 1.00000
  Pu1 Pu 0.80072 0.60144 0.50258 1.00000
  Pu2 Pu 0.19928 0.39856 0.00258 1.00000
  S1 S 0.36590 0.73180 0.99937 1.00000
  S2 S 0.69177 0.38353 0.84283 1.00000
  S3 S 0.50050 0.00100 0.78213 1.00000
  S4 S 0.28857 0.57715 0.66198 1.00000
  S5 S 0.95327 0.90654 0.57221 1.00000
  S6 S 0.63410 0.26820 0.49937 1.00000
  S7 S 0.30823 0.61647 0.34283 1.00000
  S8 S 0.49950 0.99900 0.28213 1.00000
  S9 S 0.71143 0.42285 0.16198 1.00000
  S10 S 0.04673 0.09346 0.07221 1.00000
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