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Ac5Pu2O12

Alexandria ALEX

Alex-ID: agm005651693 · Space group: C2/m (#12)

Basic Information

Formula
Ac5Pu2O12
Alex-ID
agm005651693
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
348.72
ų
Cell a
6.6433
Å
Cell b
7.5521
Å
Cell c
8.1012
Å
α angle
105.39
°
β angle
90.00
°
γ angle
116.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5Pu2O12
Ac
5.00 · 26.3%
Pu
2.00 · 10.5%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0405
eV/atom
Formation energy
-3.6961
eV/atom
Corrected total energy
-178.9300
eV
Raw total energy
-170.5025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0235
eV
DOS at Fermi level
11.3636
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

A2B5C12_4_spg12

Decomposition

Ac2Pu2O7 Ac3PuO7 Ac2O3

Computed at

2023-06-26 02:01:58.713326

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: agm005651693).

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 agm005651693
data_agm005651693
_cell_length_a     6.64328
_cell_length_b     7.55207
_cell_length_c     8.10124
_cell_angle_alpha  105.38971
_cell_angle_beta   90.00000
_cell_angle_gamma  116.09315
_cell_volume       348.71811
_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 0.30331 0.60662 0.63608 1.00000
  Ac2 Ac 0.30337 0.60674 0.16918 1.00000
  Ac3 Ac 0.00000 0.00000 0.50000 1.00000
  Ac4 Ac 0.69663 0.39326 0.83082 1.00000
  Ac5 Ac 0.69669 0.39338 0.36392 1.00000
  Pu1 Pu 0.75518 0.00000 0.00000 1.00000
  Pu2 Pu 0.24482 1.00000 1.00000 1.00000
  O1 O 0.00168 0.00335 0.18308 1.00000
  O2 O 0.10487 0.67437 0.91899 1.00000
  O3 O 0.56950 0.67437 0.91899 1.00000
  O4 O 0.09260 0.68773 0.42214 1.00000
  O5 O 0.59514 0.68773 0.42214 1.00000
  O6 O 0.50197 0.00394 0.82220 1.00000
  O7 O 0.49803 0.99606 0.17780 1.00000
  O8 O 0.90740 0.31227 0.57786 1.00000
  O9 O 0.40486 0.31227 0.57786 1.00000
  O10 O 0.89513 0.32563 0.08101 1.00000
  O11 O 0.43050 0.32563 0.08101 1.00000
  O12 O 0.99832 0.99665 0.81692 1.00000
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