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Ce3Pu2Se5

Alexandria ALEX

Alex-ID: agm040100692 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Pu2Se5
Alex-ID
agm040100692
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
258.71
ų
Cell a
7.2468
Å
Cell b
7.2468
Å
Cell c
10.2416
Å
α angle
61.87
°
β angle
118.13
°
γ angle
146.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Pu2Se5
Ce
3.00 · 30.0%
Pu
2.00 · 20.0%
Se
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-1.7002
eV/atom
Corrected total energy
-80.9204
eV
Raw total energy
-80.9204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
33.7993
Total magnetisation
14.4340
μB

Additional Information

Prototype ID

A2B3C5_176_spg12

Decomposition

Ce2PuSe3 CePu2Se3

Computed at

2024-12-30 00:25:29

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: agm040100692).

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 agm040100692
data_agm040100692
_cell_length_a     7.24677
_cell_length_b     7.24677
_cell_length_c     10.24159
_cell_angle_alpha  61.86555
_cell_angle_beta   118.13445
_cell_angle_gamma  146.44748
_cell_volume       258.71453
_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 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.79790 0.20210 0.19902 1.00000
  Ce3 Ce 0.20210 0.79790 0.80098 1.00000
  Pu1 Pu 0.59894 0.40106 0.39992 1.00000
  Pu2 Pu 0.40106 0.59894 0.60008 1.00000
  Se1 Se 0.00000 0.00000 0.50000 1.00000
  Se2 Se 0.40179 0.59821 0.10391 1.00000
  Se3 Se 0.59821 0.40179 0.89609 1.00000
  Se4 Se 0.19938 0.80062 0.30611 1.00000
  Se5 Se 0.80062 0.19938 0.69389 1.00000
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