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CeY2(PuS2)3

Alexandria ALEX

Alex-ID: agm040356658 · Space group: C2/m (#12)

Basic Information

Formula
CeY2(PuS2)3
Alex-ID
agm040356658
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
261.46
ų
Cell a
8.8730
Å
Cell b
8.8730
Å
Cell c
7.9088
Å
α angle
76.42
°
β angle
103.58
°
γ angle
154.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeY2(PuS2)3
Ce
1.00 · 8.3%
Y
2.00 · 16.7%
Pu
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2452
eV/atom
Corrected total energy
-113.5624
eV
Raw total energy
-109.5816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
21.0252
Total magnetisation
-6.0749
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

CeY2(PuS2)3

Computed at

2025-01-03 19:02:00

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: agm040356658).

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 agm040356658
data_agm040356658
_cell_length_a     8.87296
_cell_length_b     8.87296
_cell_length_c     7.90879
_cell_angle_alpha  76.41986
_cell_angle_beta   103.58014
_cell_angle_gamma  154.36489
_cell_volume       261.45718
_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
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.83511 0.16489 0.17173 1.00000
  Y2 Y 0.16489 0.83511 0.82827 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.16622 0.83378 0.33223 1.00000
  Pu3 Pu 0.83378 0.16622 0.66777 1.00000
  S1 S 0.33038 0.66962 0.91917 1.00000
  S2 S 0.66781 0.33219 0.58373 1.00000
  S3 S 0.66962 0.33038 0.08083 1.00000
  S4 S 0.00077 0.99923 0.74540 1.00000
  S5 S 0.99923 0.00077 0.25460 1.00000
  S6 S 0.33219 0.66781 0.41627 1.00000
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