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Ac(PuRu)2

Alexandria ALEX

Alex-ID: agm003394166 · Space group: Fddd (#70)

Basic Information

Formula
Ac(PuRu)2
Alex-ID
agm003394166
Elements
3
Sites
10
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
268.68
ų
Cell a
7.0597
Å
Cell b
7.0597
Å
Cell c
7.0725
Å
α angle
113.01
°
β angle
113.01
°
γ angle
102.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(PuRu)2
Ac
2.00 · 20.0%
Pu
4.00 · 40.0%
Ru
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2790
eV/atom
Formation energy
0.0982
eV/atom
Corrected total energy
-101.6659
eV
Raw total energy
-101.6659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
22.3653
Total magnetisation
18.6928
μB

Additional Information

Prototype ID

AB2C2_1406_spg70

Decomposition

Ac2PuRu2 PuRu Pu

Computed at

2022-02-11 20:34:24.288613

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: agm003394166).

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 agm003394166
data_agm003394166
_cell_length_a     7.05967
_cell_length_b     7.05967
_cell_length_c     7.07255
_cell_angle_alpha  113.01079
_cell_angle_beta   113.01079
_cell_angle_gamma  102.53052
_cell_volume       268.68072
_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 0.12499 0.87501 0.25000 1.00000
  Ac2 Ac 0.87501 0.12499 0.75000 1.00000
  Pu1 Pu 0.76718 0.51714 0.53438 1.00000
  Pu2 Pu 0.48286 0.23282 0.96562 1.00000
  Pu3 Pu 0.51714 0.76718 0.03438 1.00000
  Pu4 Pu 0.23282 0.48286 0.46562 1.00000
  Ru1 Ru 0.41284 0.58716 0.25000 1.00000
  Ru2 Ru 0.83717 0.16283 0.25000 1.00000
  Ru3 Ru 0.16283 0.83717 0.75000 1.00000
  Ru4 Ru 0.58716 0.41284 0.75000 1.00000
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