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La3Y(PuS3)2

Alexandria ALEX

Alex-ID: agm035970288 · Space group: C2/m (#12)

Basic Information

Formula
La3Y(PuS3)2
Alex-ID
agm035970288
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.96
ų
Cell a
9.0728
Å
Cell b
9.0728
Å
Cell c
8.1342
Å
α angle
76.54
°
β angle
103.46
°
γ angle
154.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Y(PuS3)2
La
3.00 · 25.0%
Y
1.00 · 8.3%
Pu
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-2.3450
eV/atom
Corrected total energy
-102.8140
eV
Raw total energy
-98.8333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
16.6505
Total magnetisation
11.3781
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

YPuS2 Y3Pu5S8 La4PuS5

Computed at

2025-03-07 20:09:39

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: agm035970288).

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 agm035970288
data_agm035970288
_cell_length_a     9.07284
_cell_length_b     9.07284
_cell_length_c     8.13417
_cell_angle_alpha  76.53534
_cell_angle_beta   103.46466
_cell_angle_gamma  154.30097
_cell_volume       281.95509
_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
  La1 La 0.50000 0.50000 0.00000 1.00000
  La2 La 0.16731 0.83269 0.33329 1.00000
  La3 La 0.83269 0.16731 0.66671 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.16645 0.83355 0.83403 1.00000
  Pu2 Pu 0.83355 0.16645 0.16597 1.00000
  S1 S 0.66210 0.33790 0.59102 1.00000
  S2 S 0.32978 0.67022 0.92549 1.00000
  S3 S 0.33790 0.66210 0.40898 1.00000
  S4 S 0.99740 0.00260 0.26116 1.00000
  S5 S 0.00260 0.99740 0.73884 1.00000
  S6 S 0.67022 0.32978 0.07451 1.00000
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