Pu3O11

Alexandria ALEX

Alex-ID: agm020046994 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Pu3O11

Alex-ID

agm020046994

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

477.88

Å³

Cell a

8.2319

Cell b

8.1308

Cell c

8.0921

α angle

106.08

β angle

113.23

γ angle

81.73

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pu3O11

6.00 · 21.4%

22.00 · 78.6%

Energy & Stability

Energy above hull

0.0668

eV/atom

Formation energy

-2.5665

eV/atom

Corrected total energy

-266.9345

Raw total energy

-251.4841

Electronic Structure

Indirect band gap

0.0450

Direct band gap

0.0661

DOS at Fermi level

16.3096

Total magnetisation

0.6257

μB

Additional Information

Prototype ID

A3B11_196_spg1

Decomposition

Pu3O11

Computed at

2025-01-25 10:41:41

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: agm020046994).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm020046994
data_agm020046994
_cell_length_a     8.23194
_cell_length_b     8.13081
_cell_length_c     8.09208
_cell_angle_alpha  106.07637
_cell_angle_beta   113.23063
_cell_angle_gamma  81.73472
_cell_volume       477.87947
_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 0.84766 0.66795 0.22149 1.00000
  Pu2 Pu 0.19199 0.29879 0.75456 1.00000
  Pu3 Pu 0.68057 0.31395 0.71176 1.00000
  Pu4 Pu 0.36182 0.66055 0.25472 1.00000
  Pu5 Pu 0.78415 0.18956 0.28175 1.00000
  Pu6 Pu 0.17148 0.80824 0.77654 1.00000
  O1 O 0.66795 0.12864 0.51792 1.00000
  O2 O 0.38724 0.85004 0.43461 1.00000
  O3 O 0.07686 0.65696 0.19157 1.00000
  O4 O 0.89253 0.45346 0.27132 1.00000
  O5 O 0.97841 0.30247 0.79756 1.00000
  O6 O 0.12013 0.51555 0.70355 1.00000
  O7 O 0.28177 0.82716 0.03249 1.00000
  O8 O 0.56009 0.20477 0.13320 1.00000
  O9 O 0.71574 0.44178 0.50761 1.00000
  O10 O 0.96888 0.03815 0.00177 1.00000
  O11 O 0.81843 0.14029 0.99283 1.00000
  O12 O 0.93682 0.92483 0.82062 1.00000
  O13 O 0.53785 0.46720 0.48409 1.00000
  O14 O 0.37264 0.72385 0.73231 1.00000
  O15 O 0.40132 0.29298 0.70289 1.00000
  O16 O 0.62328 0.68485 0.26138 1.00000
  O17 O 0.33090 0.46747 0.06554 1.00000
  O18 O 0.01528 0.17153 0.43672 1.00000
  O19 O 0.70496 0.50607 0.90314 1.00000
  O20 O 0.02534 0.79623 0.52907 1.00000
  O21 O 0.25134 0.08109 0.80455 1.00000
  O22 O 0.79456 0.88560 0.17444 1.00000

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