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NdPu3Ru2

Alexandria ALEX

Alex-ID: agm005605865 · Space group: C2/m (#12)

Basic Information

Formula
NdPu3Ru2
Alex-ID
agm005605865
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
278.76
ų
Cell a
3.9860
Å
Cell b
8.8908
Å
Cell c
9.4332
Å
α angle
59.48
°
β angle
77.80
°
γ angle
77.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdPu3Ru2
Nd
2.00 · 16.7%
Pu
6.00 · 50.0%
Ru
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1062
eV/atom
Formation energy
-0.0733
eV/atom
Corrected total energy
-133.5198
eV
Raw total energy
-133.5198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
37.0827
Total magnetisation
10.9219
μB

Additional Information

Prototype ID

AB2C3_848_spg71

Decomposition

Nd2PuRu2 PuRu Pu

Computed at

2023-08-24 20:51:48.600751

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: agm005605865).

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 agm005605865
data_agm005605865
_cell_length_a     3.98605
_cell_length_b     8.89078
_cell_length_c     9.43320
_cell_angle_alpha  59.47949
_cell_angle_beta   77.80281
_cell_angle_gamma  77.04613
_cell_volume       278.75966
_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
  Nd1 Nd 0.87616 0.11771 0.12998 1.00000
  Nd2 Nd 0.12384 0.88229 0.87002 1.00000
  Pu1 Pu 0.32245 0.47708 0.87802 1.00000
  Pu2 Pu 0.99566 0.35650 0.65217 1.00000
  Pu3 Pu 0.66602 0.14663 0.52133 1.00000
  Pu4 Pu 0.33398 0.85337 0.47867 1.00000
  Pu5 Pu 0.00434 0.64350 0.34783 1.00000
  Pu6 Pu 0.67755 0.52292 0.12198 1.00000
  Ru1 Ru 0.49098 0.16604 0.85200 1.00000
  Ru2 Ru 0.50902 0.83396 0.14800 1.00000
  Ru3 Ru 0.79954 0.70564 0.69528 1.00000
  Ru4 Ru 0.20046 0.29436 0.30472 1.00000
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