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RbAc2PuO6

Alexandria ALEX

Alex-ID: agm004950652 · Space group: R3 (#146)

Basic Information

Formula
RbAc2PuO6
Alex-ID
agm004950652
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
195.43
ų
Cell a
6.3777
Å
Cell b
6.3778
Å
Cell c
6.6586
Å
α angle
61.38
°
β angle
61.39
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAc2PuO6
Rb
1.00 · 10.0%
Ac
2.00 · 20.0%
Pu
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0850
eV/atom
Formation energy
-3.2997
eV/atom
Corrected total energy
-86.2623
eV
Raw total energy
-82.0485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
10.6008
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Ac2Pu2O7 Ac3PuO7 Rb4PuO5 Ac2O3

Computed at

2022-07-31 02:51:59.602434

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: agm004950652).

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 agm004950652
data_agm004950652
_cell_length_a     6.37774
_cell_length_b     6.37777
_cell_length_c     6.65862
_cell_angle_alpha  61.38323
_cell_angle_beta   61.38586
_cell_angle_gamma  60.00061
_cell_volume       195.42739
_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
  Rb1 Rb 0.78630 0.78634 0.64105 1.00000
  Ac1 Ac 0.53060 0.53060 0.40817 1.00000
  Ac2 Ac 0.01440 0.01443 0.95677 1.00000
  Pu1 Pu 0.32264 0.32265 0.03208 1.00000
  O1 O 0.57250 0.25250 0.21457 1.00000
  O2 O 0.25250 0.96049 0.21458 1.00000
  O3 O 0.96047 0.57242 0.21455 1.00000
  O4 O 0.35915 0.68076 0.77781 1.00000
  O5 O 0.68077 0.18226 0.77783 1.00000
  O6 O 0.18227 0.35916 0.77777 1.00000
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