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Ac4PuRu2

Alexandria ALEX

Alex-ID: agm096567951 · Space group: P-1 (#2)

Basic Information

Formula
Ac4PuRu2
Alex-ID
agm096567951
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
239.69
ų
Cell a
5.4046
Å
Cell b
4.3728
Å
Cell c
10.4311
Å
α angle
91.10
°
β angle
76.56
°
γ angle
91.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4PuRu2
Ac
4.00 · 57.1%
Pu
1.00 · 14.3%
Ru
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2050
eV/atom
Formation energy
0.0256
eV/atom
Corrected total energy
-49.1384
eV
Raw total energy
-49.1384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.9544
Total magnetisation
5.8196
μB

Additional Information

Prototype ID

AB2C4_4558_spg8

Decomposition

Ac3Ru Ac2PuRu2 Pu

Computed at

2025-04-11 12:54:31

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: agm096567951).

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 agm096567951
data_agm096567951
_cell_length_a     5.40456
_cell_length_b     4.37282
_cell_length_c     10.43110
_cell_angle_alpha  91.10267
_cell_angle_beta   76.55953
_cell_angle_gamma  91.13427
_cell_volume       239.69426
_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
  Ac1 Ac 0.09435 0.49363 0.80014 1.00000
  Ac2 Ac 0.31473 0.01471 0.37630 1.00000
  Ac3 Ac 0.68551 0.98528 0.62408 1.00000
  Ac4 Ac 0.90610 0.50648 0.19975 1.00000
  Pu1 Pu 0.50010 0.00020 0.00006 1.00000
  Ru1 Ru 0.00020 0.00008 0.99989 1.00000
  Ru2 Ru 0.99901 0.49963 0.49978 1.00000
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