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Ac5(PuU)2

Alexandria ALEX

Alex-ID: agm009420439 · Space group: Cm (#8)

Basic Information

Formula
Ac5(PuU)2
Alex-ID
agm009420439
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
313.72
ų
Cell a
10.7217
Å
Cell b
10.7217
Å
Cell c
8.7892
Å
α angle
63.01
°
β angle
63.01
°
γ angle
20.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5(PuU)2
Ac
5.00 · 55.6%
Pu
2.00 · 22.2%
U
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2584
eV/atom
Formation energy
0.2584
eV/atom
Corrected total energy
-69.4571
eV
Raw total energy
-69.4571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
16.2359
Total magnetisation
8.5752
μB

Additional Information

Prototype ID

A2B2C5_747_spg2

Decomposition

Ac Pu U

Computed at

2024-05-28 06:32:48.026572

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: agm009420439).

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 agm009420439
data_agm009420439
_cell_length_a     10.72166
_cell_length_b     10.72166
_cell_length_c     8.78916
_cell_angle_alpha  63.00822
_cell_angle_beta   63.00822
_cell_angle_gamma  20.48388
_cell_volume       313.71521
_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 0.50923 0.50923 0.46818 1.00000
  Ac2 Ac 0.59440 0.59440 0.73896 1.00000
  Ac3 Ac 0.35817 0.35817 0.92517 1.00000
  Ac4 Ac 0.67490 0.67490 0.03586 1.00000
  Ac5 Ac 0.96613 0.96613 0.14826 1.00000
  Pu1 Pu 0.19140 0.19140 0.36829 1.00000
  Pu2 Pu 0.84298 0.84298 0.57216 1.00000
  U1 U 0.25807 0.25807 0.62918 1.00000
  U2 U 0.77478 0.77478 0.33068 1.00000
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