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PuCuRu

Alexandria ALEX

Alex-ID: agm005648089 · Space group: Imma (#74)

Basic Information

Formula
PuCuRu
Alex-ID
agm005648089
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
101.67
ų
Cell a
4.7284
Å
Cell b
5.3293
Å
Cell c
5.3293
Å
α angle
62.28
°
β angle
63.66
°
γ angle
63.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuCuRu
Pu
2.00 · 33.3%
Cu
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1200
eV/atom
Corrected total energy
-56.2552
eV
Raw total energy
-56.2552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
14.5414
Total magnetisation
9.0188
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

PuCuRu

Computed at

2023-06-17 07:05:39.280503

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: agm005648089).

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 agm005648089
data_agm005648089
_cell_length_a     4.72839
_cell_length_b     5.32931
_cell_length_c     5.32931
_cell_angle_alpha  62.28137
_cell_angle_beta   63.66482
_cell_angle_gamma  63.66483
_cell_volume       101.66746
_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 0.87453 0.37547 0.37547 1.00000
  Pu2 Pu 0.12547 0.62453 0.62453 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 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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