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Ce2Nd(PuSe2)3

Alexandria ALEX

Alex-ID: agm034134179 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Nd(PuSe2)3
Alex-ID
agm034134179
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
310.04
ų
Cell a
7.2439
Å
Cell b
7.2439
Å
Cell c
7.2392
Å
α angle
80.40
°
β angle
99.60
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Nd(PuSe2)3
Ce
2.00 · 16.7%
Nd
1.00 · 8.3%
Pu
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-1.6836
eV/atom
Corrected total energy
-100.7828
eV
Raw total energy
-100.7828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
33.0025
Total magnetisation
19.2343
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Ce2PuSe3 CePu2Se3 CeNd2(PuSe2)3

Computed at

2025-01-01 06:16:20

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: agm034134179).

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 agm034134179
data_agm034134179
_cell_length_a     7.24387
_cell_length_b     7.24387
_cell_length_c     7.23918
_cell_angle_alpha  80.39639
_cell_angle_beta   99.60361
_cell_angle_gamma  59.97674
_cell_volume       310.03534
_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 0.33334 0.33334 0.00000 1.00000
  Ce2 Ce 0.66666 0.66666 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.16595 0.16595 0.50000 1.00000
  Pu2 Pu 0.83405 0.83405 0.50000 1.00000
  Pu3 Pu 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.42046 0.91436 0.25711 1.00000
  Se2 Se 0.24905 0.75095 0.74307 1.00000
  Se3 Se 0.57954 0.08564 0.74289 1.00000
  Se4 Se 0.08564 0.57954 0.25711 1.00000
  Se5 Se 0.75095 0.24905 0.25693 1.00000
  Se6 Se 0.91436 0.42046 0.74289 1.00000
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