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Pu3NO2

Alexandria ALEX

Alex-ID: agm034336652 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Pu3NO2
Alex-ID
agm034336652
Elements
3
Sites
24
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
367.39
ų
Cell a
11.6470
Å
Cell b
11.1066
Å
Cell c
6.0805
Å
α angle
79.47
°
β angle
69.64
°
γ angle
30.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3NO2
Pu
12.00 · 50.0%
N
4.00 · 16.7%
O
8.00 · 33.3%

Energy & Stability

Energy above hull
0.0352
eV/atom
Formation energy
-2.3681
eV/atom
Corrected total energy
-300.2927
eV
Raw total energy
-294.6744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
83.8030
Total magnetisation
64.2223
μB

Additional Information

Prototype ID

AB2C3_2914_spg15

Decomposition

Pu6N5O Pu2O3 Pu

Computed at

2025-04-15 08:02:26

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: agm034336652).

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 agm034336652
data_agm034336652
_cell_length_a     11.64705
_cell_length_b     11.10664
_cell_length_c     6.08052
_cell_angle_alpha  79.47314
_cell_angle_beta   69.64440
_cell_angle_gamma  30.88246
_cell_volume       367.38978
_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 0.66638 0.16540 0.83791 1.00000
  Pu2 Pu 0.16540 0.66638 0.33031 1.00000
  Pu3 Pu 0.58362 0.08460 0.41209 1.00000
  Pu4 Pu 0.08460 0.58362 0.91969 1.00000
  Pu5 Pu 0.49631 0.00369 0.00369 1.00000
  Pu6 Pu 0.00369 0.49631 0.49631 1.00000
  Pu7 Pu 0.91969 0.41209 0.08460 1.00000
  Pu8 Pu 0.41209 0.91969 0.58362 1.00000
  Pu9 Pu 0.33031 0.83791 0.16540 1.00000
  Pu10 Pu 0.83791 0.33031 0.66638 1.00000
  Pu11 Pu 0.75369 0.24631 0.24631 1.00000
  Pu12 Pu 0.24631 0.75369 0.75369 1.00000
  N1 N 0.91656 0.91656 0.08344 1.00000
  N2 N 0.33344 0.33344 0.16656 1.00000
  N3 N 0.16656 0.16656 0.33344 1.00000
  N4 N 0.08344 0.08344 0.91656 1.00000
  O1 O 0.00141 0.00141 0.49859 1.00000
  O2 O 0.41515 0.41515 0.58485 1.00000
  O3 O 0.83485 0.83485 0.66515 1.00000
  O4 O 0.24859 0.24859 0.75141 1.00000
  O5 O 0.75141 0.75141 0.24859 1.00000
  O6 O 0.66515 0.66515 0.83485 1.00000
  O7 O 0.58485 0.58485 0.41515 1.00000
  O8 O 0.49859 0.49859 0.00141 1.00000
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