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Ce3NdPu

Alexandria ALEX

Alex-ID: agm005881663 · Space group: P4mm (#99)

Basic Information

Formula
Ce3NdPu
Alex-ID
agm005881663
Elements
3
Sites
10
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
291.94
ų
Cell a
5.9101
Å
Cell b
7.0277
Å
Cell c
7.0288
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3NdPu
Ce
6.00 · 60.0%
Nd
2.00 · 20.0%
Pu
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1428
eV/atom
Formation energy
0.1116
eV/atom
Corrected total energy
-72.6954
eV
Raw total energy
-72.6954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
23.4853
Total magnetisation
8.6705
μB

Additional Information

Prototype ID

ABC3_6862_spg160

Decomposition

Pu Nd Ce6Pu

Computed at

2023-07-03 08:21:19.444534

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: agm005881663).

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 agm005881663
data_agm005881663
_cell_length_a     5.91010
_cell_length_b     7.02774
_cell_length_c     7.02884
_cell_angle_alpha  89.99977
_cell_angle_beta   90.00034
_cell_angle_gamma  90.00146
_cell_volume       291.94007
_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 0.51047 0.52773 0.66704 1.00000
  Ce2 Ce 0.51051 0.02978 0.16704 1.00000
  Ce3 Ce 0.06492 0.27880 0.91707 1.00000
  Ce4 Ce 0.06535 0.77882 0.91703 1.00000
  Ce5 Ce 0.06491 0.27874 0.41706 1.00000
  Ce6 Ce 0.06537 0.77876 0.41699 1.00000
  Nd1 Nd 0.62718 0.52958 0.16704 1.00000
  Nd2 Nd 0.62718 0.02796 0.66704 1.00000
  Pu1 Pu 0.93661 0.52881 0.66703 1.00000
  Pu2 Pu 0.93661 0.02873 0.16704 1.00000
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