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Pr8Nd5Pu

Alexandria ALEX

Alex-ID: agm006111952 · Space group: C2 (#5)

Basic Information

Formula
Pr8Nd5Pu
Alex-ID
agm006111952
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
503.72
ų
Cell a
8.9335
Å
Cell b
8.6684
Å
Cell c
8.9335
Å
α angle
112.73
°
β angle
120.61
°
γ angle
96.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Nd5Pu
Pr
8.00 · 57.1%
Nd
5.00 · 35.7%
Pu
1.00 · 7.1%

Energy & Stability

Energy above hull
0.2056
eV/atom
Formation energy
0.2054
eV/atom
Corrected total energy
-73.5896
eV
Raw total energy
-73.5895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
23.5603
Total magnetisation
6.3205
μB

Additional Information

Prototype ID

AB5C8_166_spg5

Decomposition

Pr PrNd2 Pu

Computed at

2023-08-11 08:01:54.732543

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: agm006111952).

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 agm006111952
data_agm006111952
_cell_length_a     8.93348
_cell_length_b     8.66844
_cell_length_c     8.93348
_cell_angle_alpha  112.72751
_cell_angle_beta   120.61213
_cell_angle_gamma  96.85940
_cell_volume       503.71956
_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
  Pr1 Pr 0.99852 0.56695 0.95347 1.00000
  Pr2 Pr 0.08703 0.16050 0.74687 1.00000
  Pr3 Pr 0.74414 0.30397 0.36782 1.00000
  Pr4 Pr 0.56359 0.38272 0.86432 1.00000
  Pr5 Pr 0.48161 0.61728 0.18088 1.00000
  Pr6 Pr 0.58637 0.83950 0.92653 1.00000
  Pr7 Pr 0.38651 0.43305 0.43156 1.00000
  Pr8 Pr 0.06385 0.69603 0.44017 1.00000
  Nd1 Nd 0.91338 0.21986 0.04543 1.00000
  Nd2 Nd 0.08368 0.03711 0.32648 1.00000
  Nd3 Nd 0.82558 0.78014 0.69352 1.00000
  Nd4 Nd 0.53353 0.00000 0.53353 1.00000
  Nd5 Nd 0.28936 0.96289 0.04657 1.00000
  Pu1 Pu 0.19286 0.50000 0.69286 1.00000
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