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CePr2(PuS2)3

Alexandria ALEX

Alex-ID: agm034885714 · Space group: C2/m (#12)

Basic Information

Formula
CePr2(PuS2)3
Alex-ID
agm034885714
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
275.34
ų
Cell a
8.9793
Å
Cell b
8.9793
Å
Cell c
8.0319
Å
α angle
76.94
°
β angle
103.06
°
γ angle
154.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr2(PuS2)3
Ce
1.00 · 8.3%
Pr
2.00 · 16.7%
Pu
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-2.2414
eV/atom
Corrected total energy
-110.1586
eV
Raw total energy
-106.1779
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
24.9289
Total magnetisation
17.5907
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Ce5PuS6 Pr2Pu3S5 Ce4PrS5

Computed at

2025-01-22 01:13:21

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: agm034885714).

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 agm034885714
data_agm034885714
_cell_length_a     8.97927
_cell_length_b     8.97927
_cell_length_c     8.03190
_cell_angle_alpha  76.93836
_cell_angle_beta   103.06164
_cell_angle_gamma  154.08193
_cell_volume       275.33560
_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
  Pr1 Pr 0.83379 0.16621 0.16623 1.00000
  Pr2 Pr 0.16621 0.83379 0.83377 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.16761 0.83239 0.33330 1.00000
  Pu3 Pu 0.83239 0.16761 0.66670 1.00000
  S1 S 0.33453 0.66547 0.90852 1.00000
  S2 S 0.66638 0.33362 0.57268 1.00000
  S3 S 0.66547 0.33453 0.09148 1.00000
  S4 S 0.99600 0.00400 0.74202 1.00000
  S5 S 0.00400 0.99600 0.25798 1.00000
  S6 S 0.33362 0.66638 0.42732 1.00000
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