SrPu2O11

Alexandria ALEX

Alex-ID: agm020276591 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula

SrPu2O11

Alex-ID

agm020276591

Elements

Sites

Space group

C2 (#5)

Crystal system

monoclinic

Volume

499.98

Å³

Cell a

8.7865

Cell b

8.7865

Cell c

6.6471

α angle

90.39

β angle

90.39

γ angle

103.01

Composition

Element Composition (atomic fraction)

Composition Info

Formula

SrPu2O11

2.00 · 7.1%

4.00 · 14.3%

22.00 · 78.6%

Energy & Stability

Energy above hull

0.0581

eV/atom

Formation energy

-2.3470

eV/atom

Corrected total energy

-235.5039

Raw total energy

-220.0535

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0004

DOS at Fermi level

13.6389

Total magnetisation

4.0972

μB

Additional Information

Prototype ID

AB2C11_49_spg5

Decomposition

SrPuO4 SrO12 PuO3

Computed at

2024-11-03 21:55:18.482594

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: agm020276591).

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 agm020276591
data_agm020276591
_cell_length_a     8.78652
_cell_length_b     8.78652
_cell_length_c     6.64715
_cell_angle_alpha  90.39171
_cell_angle_beta   90.39171
_cell_angle_gamma  103.00683
_cell_volume       499.98306
_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
  Sr1 Sr 0.67195 0.32805 0.00000 1.00000
  Sr2 Sr 0.32352 0.67648 0.50000 1.00000
  Pu1 Pu 0.32434 0.17378 0.44321 1.00000
  Pu2 Pu 0.67128 0.83053 0.05650 1.00000
  Pu3 Pu 0.16947 0.32872 0.94350 1.00000
  Pu4 Pu 0.82622 0.67566 0.55679 1.00000
  O1 O 0.17350 0.17154 0.64435 1.00000
  O2 O 0.82336 0.83890 0.85591 1.00000
  O3 O 0.63671 0.61569 0.05410 1.00000
  O4 O 0.38431 0.36329 0.94590 1.00000
  O5 O 0.36196 0.38865 0.44264 1.00000
  O6 O 0.61135 0.63804 0.55736 1.00000
  O7 O 0.82846 0.82650 0.35565 1.00000
  O8 O 0.16110 0.17664 0.14409 1.00000
  O9 O 0.56994 0.00590 0.67587 1.00000
  O10 O 0.99410 0.43006 0.32413 1.00000
  O11 O 0.11716 0.51211 0.21647 1.00000
  O12 O 0.86060 0.48142 0.29212 1.00000
  O13 O 0.51858 0.13940 0.70788 1.00000
  O14 O 0.48789 0.88284 0.78353 1.00000
  O15 O 0.28168 0.95978 0.43726 1.00000
  O16 O 0.71455 0.04437 0.07284 1.00000
  O17 O 0.50220 0.81455 0.22667 1.00000
  O18 O 0.18545 0.49780 0.77333 1.00000
  O19 O 0.48674 0.18242 0.26497 1.00000
  O20 O 0.81758 0.51326 0.73503 1.00000
  O21 O 0.04022 0.71832 0.56274 1.00000
  O22 O 0.95563 0.28545 0.92716 1.00000

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