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Pu6O11

Alexandria ALEX

Alex-ID: agm008408744 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Pu6O11
Alex-ID
agm008408744
Elements
2
Sites
17
Space group
Pm (#6)
Crystal system
monoclinic
Volume
239.17
ų
Cell a
3.7902
Å
Cell b
6.6170
Å
Cell c
9.5363
Å
α angle
89.76
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu6O11
Pu
6.00 · 35.3%
O
11.00 · 64.7%

Energy & Stability

Energy above hull
0.0513
eV/atom
Formation energy
-3.5293
eV/atom
Corrected total energy
-200.5297
eV
Raw total energy
-192.8045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
24.0914
Total magnetisation
8.2784
μB

Additional Information

Prototype ID

A6B11_73_spg6

Decomposition

Pu8O15 Pu7O12

Computed at

2024-05-14 23:39:47.459870

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: agm008408744).

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 agm008408744
data_agm008408744
_cell_length_a     3.79022
_cell_length_b     6.61700
_cell_length_c     9.53635
_cell_angle_alpha  89.76308
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       239.16873
_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
  Pu1 Pu 0.00000 0.83217 0.34522 1.00000
  Pu2 Pu 0.00000 0.48713 0.99879 1.00000
  Pu3 Pu 0.50000 0.01286 0.99136 1.00000
  Pu4 Pu 0.50000 0.33760 0.33277 1.00000
  Pu5 Pu 0.50000 0.66724 0.66724 1.00000
  Pu6 Pu 0.00000 0.16840 0.66054 1.00000
  O1 O 0.00000 0.83501 0.58533 1.00000
  O2 O 0.50000 0.32731 0.07873 1.00000
  O3 O 0.00000 0.52282 0.24129 1.00000
  O4 O 0.50000 0.66708 0.42411 1.00000
  O5 O 0.50000 0.97240 0.23217 1.00000
  O6 O 0.00000 0.16781 0.40973 1.00000
  O7 O 0.50000 0.33448 0.57937 1.00000
  O8 O 0.00000 0.49775 0.75519 1.00000
  O9 O 0.50000 0.68338 0.94379 1.00000
  O10 O 0.50000 0.00397 0.74763 1.00000
  O11 O 0.00000 0.14927 0.92339 1.00000
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