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Pu3NO2

Alexandria ALEX

Alex-ID: agm005755430 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Pu3NO2
Alex-ID
agm005755430
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
365.40
ų
Cell a
4.9577
Å
Cell b
7.0042
Å
Cell c
10.5227
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

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
0.0433
eV/atom
Formation energy
-2.3601
eV/atom
Corrected total energy
-300.1000
eV
Raw total energy
-294.4817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
81.3936
Total magnetisation
63.2632
μB

Additional Information

Prototype ID

AB2C3_35_spg14

Decomposition

Pu6N5O Pu2O3 Pu

Computed at

2023-08-24 03:14:22.000357

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: agm005755430).

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 agm005755430
data_agm005755430
_cell_length_a     4.95774
_cell_length_b     7.00421
_cell_length_c     10.52274
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99996
_cell_volume       365.40238
_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 0.25002 0.62316 0.58215 1.00000
  Pu2 Pu 0.25002 0.12316 0.91785 1.00000
  Pu3 Pu 0.25002 0.62794 0.91863 1.00000
  Pu4 Pu 0.25002 0.12794 0.58137 1.00000
  Pu5 Pu 0.24995 0.62487 0.25009 1.00000
  Pu6 Pu 0.24995 0.12487 0.24991 1.00000
  Pu7 Pu 0.75005 0.87513 0.75009 1.00000
  Pu8 Pu 0.75005 0.37513 0.74991 1.00000
  Pu9 Pu 0.74998 0.87206 0.41863 1.00000
  Pu10 Pu 0.74998 0.37206 0.08137 1.00000
  Pu11 Pu 0.74998 0.87684 0.08215 1.00000
  Pu12 Pu 0.74998 0.37684 0.41785 1.00000
  N1 N 0.24996 0.87386 0.08054 1.00000
  N2 N 0.24996 0.37386 0.41946 1.00000
  N3 N 0.75004 0.62614 0.58054 1.00000
  N4 N 0.75004 0.12614 0.91946 1.00000
  O1 O 0.25008 0.87461 0.75445 1.00000
  O2 O 0.25008 0.37461 0.74555 1.00000
  O3 O 0.24996 0.87471 0.41606 1.00000
  O4 O 0.24996 0.37471 0.08394 1.00000
  O5 O 0.75004 0.62529 0.91606 1.00000
  O6 O 0.75004 0.12529 0.58394 1.00000
  O7 O 0.74992 0.62539 0.25445 1.00000
  O8 O 0.74992 0.12539 0.24555 1.00000
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