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PuU2N3

Alexandria ALEX

Alex-ID: agm020868630 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
PuU2N3
Alex-ID
agm020868630
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
347.14
ų
Cell a
4.8824
Å
Cell b
6.9087
Å
Cell c
10.2912
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuU2N3
Pu
4.00 · 16.7%
U
8.00 · 33.3%
N
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-1.4859
eV/atom
Corrected total energy
-278.7254
eV
Raw total energy
-278.7254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
47.7995
Total magnetisation
27.0142
μB

Additional Information

Prototype ID

AB2C3_1824_spg62

Decomposition

PuU2N3

Computed at

2025-04-15 08:43:26

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: agm020868630).

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 agm020868630
data_agm020868630
_cell_length_a     4.88244
_cell_length_b     6.90871
_cell_length_c     10.29118
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       347.13528
_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 0.25000 0.87364 0.58034 1.00000
  Pu2 Pu 0.25000 0.37364 0.91966 1.00000
  Pu3 Pu 0.75000 0.62636 0.08034 1.00000
  Pu4 Pu 0.75000 0.12636 0.41966 1.00000
  U1 U 0.25000 0.87471 0.25199 1.00000
  U2 U 0.25000 0.37471 0.24801 1.00000
  U3 U 0.25000 0.87494 0.91592 1.00000
  U4 U 0.25000 0.37494 0.58408 1.00000
  U5 U 0.75000 0.62506 0.41592 1.00000
  U6 U 0.75000 0.12506 0.08408 1.00000
  U7 U 0.75000 0.62529 0.75199 1.00000
  U8 U 0.75000 0.12529 0.74801 1.00000
  N1 N 0.25000 0.63156 0.08646 1.00000
  N2 N 0.25000 0.13156 0.41354 1.00000
  N3 N 0.25000 0.61816 0.41224 1.00000
  N4 N 0.25000 0.11816 0.08776 1.00000
  N5 N 0.25000 0.62466 0.75197 1.00000
  N6 N 0.25000 0.12466 0.74803 1.00000
  N7 N 0.75000 0.87534 0.25197 1.00000
  N8 N 0.75000 0.37534 0.24803 1.00000
  N9 N 0.75000 0.88184 0.91224 1.00000
  N10 N 0.75000 0.38184 0.58776 1.00000
  N11 N 0.75000 0.86844 0.58646 1.00000
  N12 N 0.75000 0.36844 0.91354 1.00000
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