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NdPu2Ru9

Alexandria ALEX

Alex-ID: agm005936748 · Space group: R-3m (#166)

Basic Information

Formula
NdPu2Ru9
Alex-ID
agm005936748
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
209.90
ų
Cell a
5.2419
Å
Cell b
5.2419
Å
Cell c
9.3258
Å
α angle
73.68
°
β angle
73.68
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdPu2Ru9
Nd
1.00 · 8.3%
Pu
2.00 · 16.7%
Ru
9.00 · 75.0%

Energy & Stability

Energy above hull
0.1024
eV/atom
Formation energy
-0.0092
eV/atom
Corrected total energy
-117.0287
eV
Raw total energy
-117.0287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
27.0975
Total magnetisation
7.0547
μB

Additional Information

Prototype ID

AB2C9_0_spg166

Decomposition

Nd2PuRu3 PuRu2 Ru

Computed at

2023-07-24 13:54:04.613407

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: agm005936748).

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 agm005936748
data_agm005936748
_cell_length_a     5.24185
_cell_length_b     5.24185
_cell_length_c     9.32579
_cell_angle_alpha  73.67769
_cell_angle_beta   73.67769
_cell_angle_gamma  59.99999
_cell_volume       209.90439
_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 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.85908 0.85908 0.42277 1.00000
  Pu2 Pu 0.14092 0.14092 0.57723 1.00000
  Ru1 Ru 0.66391 0.66391 0.00826 1.00000
  Ru2 Ru 0.33609 0.33609 0.99174 1.00000
  Ru3 Ru 0.50000 0.50000 0.50000 1.00000
  Ru4 Ru 0.41449 0.41449 0.24871 1.00000
  Ru5 Ru 0.92231 0.41449 0.24871 1.00000
  Ru6 Ru 0.41449 0.92231 0.24871 1.00000
  Ru7 Ru 0.58551 0.58551 0.75129 1.00000
  Ru8 Ru 0.58551 0.07769 0.75129 1.00000
  Ru9 Ru 0.07769 0.58551 0.75129 1.00000
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