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NdPu3Ru2

Alexandria ALEX

Alex-ID: agm003425307 · Space group: C2/m (#12)

Basic Information

Formula
NdPu3Ru2
Alex-ID
agm003425307
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
251.31
ų
Cell a
4.1151
Å
Cell b
10.1646
Å
Cell c
7.5691
Å
α angle
125.00
°
β angle
90.00
°
γ angle
101.68
°

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
0.1601
eV/atom
Formation energy
-0.0194
eV/atom
Corrected total energy
-132.8724
eV
Raw total energy
-132.8724
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
25.2844
Total magnetisation
12.3506
μB

Additional Information

Prototype ID

AB2C3_868_spg12

Decomposition

Nd2PuRu2 PuRu Pu

Computed at

2022-02-23 02:58:42.286515

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: agm003425307).

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 agm003425307
data_agm003425307
_cell_length_a     4.11511
_cell_length_b     10.16458
_cell_length_c     7.56911
_cell_angle_alpha  124.99843
_cell_angle_beta   90.00000
_cell_angle_gamma  101.67875
_cell_volume       251.30820
_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 0.89048 0.78095 0.94329 1.00000
  Nd2 Nd 0.10952 0.21905 0.05671 1.00000
  Pu1 Pu 0.29850 0.59700 0.50740 1.00000
  Pu2 Pu 0.94751 0.89503 0.52908 1.00000
  Pu3 Pu 0.62449 0.24899 0.72334 1.00000
  Pu4 Pu 0.37551 0.75101 0.27666 1.00000
  Pu5 Pu 0.05249 0.10497 0.47092 1.00000
  Pu6 Pu 0.70150 0.40300 0.49260 1.00000
  Ru1 Ru 0.46201 0.92402 0.78113 1.00000
  Ru2 Ru 0.53799 0.07598 0.21887 1.00000
  Ru3 Ru 0.76041 0.52082 0.16351 1.00000
  Ru4 Ru 0.23959 0.47918 0.83649 1.00000
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