Pu2NpO11

Alexandria ALEX

Alex-ID: agm012016516 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Pu2NpO11

Alex-ID

agm012016516

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

483.46

Å³

Cell a

8.0489

Cell b

8.3190

Cell c

9.2648

α angle

65.35

β angle

74.34

γ angle

59.29

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pu2NpO11

4.00 · 14.3%

2.00 · 7.1%

22.00 · 78.6%

Energy & Stability

Energy above hull

0.0836

eV/atom

Formation energy

-2.6195

eV/atom

Corrected total energy

-265.6353

Raw total energy

-250.1849

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0727

DOS at Fermi level

18.3737

Total magnetisation

5.7822

μB

Additional Information

Prototype ID

AB2C11_137_spg9

Decomposition

Pu3O11 PuNpO6 PuO6

Computed at

2024-12-17 04:15:05.196725

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: agm012016516).

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 agm012016516
data_agm012016516
_cell_length_a     8.04888
_cell_length_b     8.31900
_cell_length_c     9.26475
_cell_angle_alpha  65.35316
_cell_angle_beta   74.33552
_cell_angle_gamma  59.28624
_cell_volume       483.45638
_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 0.75329 0.09578 0.25933 1.00000
  Pu2 Pu 0.25770 0.81088 0.73770 1.00000
  Pu3 Pu 0.74323 0.61090 0.24073 1.00000
  Pu4 Pu 0.24075 0.31135 0.76025 1.00000
  Np1 Np 0.74918 0.82675 0.75056 1.00000
  Np2 Np 0.24773 0.11424 0.25025 1.00000
  O1 O 0.67541 0.42616 0.24137 1.00000
  O2 O 0.24192 0.66085 0.93977 1.00000
  O3 O 0.95448 0.90397 0.71529 1.00000
  O4 O 0.81594 0.78532 0.25274 1.00000
  O5 O 0.02113 0.03304 0.28577 1.00000
  O6 O 0.25845 0.33588 0.55754 1.00000
  O7 O 0.54640 0.07053 0.78739 1.00000
  O8 O 0.42360 0.87537 0.21578 1.00000
  O9 O 0.50592 0.48778 0.53470 1.00000
  O10 O 0.04741 0.03993 0.98395 1.00000
  O11 O 0.84362 0.15000 0.00580 1.00000
  O12 O 0.10898 0.09825 0.81697 1.00000
  O13 O 0.64013 0.55969 0.49579 1.00000
  O14 O 0.39494 0.51356 0.68377 1.00000
  O15 O 0.47911 0.17883 0.22479 1.00000
  O16 O 0.54718 0.75190 0.76903 1.00000
  O17 O 0.27617 0.96160 0.52480 1.00000
  O18 O 0.06431 0.35339 0.28067 1.00000
  O19 O 0.70312 0.99213 0.49044 1.00000
  O20 O 0.94896 0.57613 0.72217 1.00000
  O21 O 0.22055 0.28030 0.97318 1.00000
  O22 O 0.79040 0.69549 0.99945 1.00000

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