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PuNiRu

Alexandria ALEX

Alex-ID: agm005691206 · Space group: Imma (#74)

Basic Information

Formula
PuNiRu
Alex-ID
agm005691206
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
97.95
ų
Cell a
4.8818
Å
Cell b
5.2105
Å
Cell c
5.2105
Å
α angle
61.92
°
β angle
62.07
°
γ angle
62.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuNiRu
Pu
2.00 · 33.3%
Ni
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2262
eV/atom
Corrected total energy
-60.1406
eV
Raw total energy
-60.1406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
14.4869
Total magnetisation
8.7443
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

PuNiRu

Computed at

2023-06-17 23:05:26.830602

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: agm005691206).

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 agm005691206
data_agm005691206
_cell_length_a     4.88184
_cell_length_b     5.21047
_cell_length_c     5.21048
_cell_angle_alpha  61.92278
_cell_angle_beta   62.06535
_cell_angle_gamma  62.06536
_cell_volume       97.94701
_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
  Pu1 Pu 0.87619 0.37381 0.37381 1.00000
  Pu2 Pu 0.12381 0.62619 0.62619 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.50000 0.00000 0.50000 1.00000
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