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Pu4N3O2

Alexandria ALEX

Alex-ID: agm005641894 · Space group: C2/c (#15)

Basic Information

Formula
Pu4N3O2
Alex-ID
agm005641894
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
284.77
ų
Cell a
6.5589
Å
Cell b
6.7664
Å
Cell c
6.7664
Å
α angle
71.50
°
β angle
89.74
°
γ angle
89.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4N3O2
Pu
8.00 · 44.4%
N
6.00 · 33.3%
O
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2009
eV/atom
Formation energy
-1.9749
eV/atom
Corrected total energy
-217.7519
eV
Raw total energy
-214.9427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
53.1218
Total magnetisation
-0.5018
μB

Additional Information

Prototype ID

A2B3C4_14_spg15

Decomposition

Pu7O12 Pu2N3 PuN

Computed at

2023-06-27 20:40:56.521409

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: agm005641894).

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 agm005641894
data_agm005641894
_cell_length_a     6.55888
_cell_length_b     6.76644
_cell_length_c     6.76643
_cell_angle_alpha  71.49808
_cell_angle_beta   89.74273
_cell_angle_gamma  89.74273
_cell_volume       284.77043
_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 0.39838 0.02821 0.74255 1.00000
  Pu2 Pu 0.10162 0.25745 0.97179 1.00000
  Pu3 Pu 0.60162 0.97179 0.25745 1.00000
  Pu4 Pu 0.89838 0.74255 0.02821 1.00000
  Pu5 Pu 0.05658 0.73553 0.52474 1.00000
  Pu6 Pu 0.44342 0.47526 0.26447 1.00000
  Pu7 Pu 0.94342 0.26447 0.47526 1.00000
  Pu8 Pu 0.55658 0.52474 0.73553 1.00000
  N1 N 0.05668 0.96814 0.75155 1.00000
  N2 N 0.44332 0.24845 0.03185 1.00000
  N3 N 0.94332 0.03186 0.24845 1.00000
  N4 N 0.55668 0.75155 0.96815 1.00000
  N5 N 0.25000 0.39936 0.60064 1.00000
  N6 N 0.75000 0.60064 0.39936 1.00000
  O1 O 0.39142 0.82047 0.54052 1.00000
  O2 O 0.10858 0.45948 0.17953 1.00000
  O3 O 0.60858 0.17953 0.45948 1.00000
  O4 O 0.89142 0.54052 0.82047 1.00000
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