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Pu2Np3N4

Alexandria ALEX

Alex-ID: agm005690908 · Space group: C2/m (#12)

Basic Information

Formula
Pu2Np3N4
Alex-ID
agm005690908
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
141.37
ų
Cell a
3.3732
Å
Cell b
5.9694
Å
Cell c
7.6827
Å
α angle
74.70
°
β angle
77.32
°
γ angle
73.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Np3N4
Pu
2.00 · 22.2%
Np
3.00 · 33.3%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1674
eV/atom
Formation energy
-1.0641
eV/atom
Corrected total energy
-108.8730
eV
Raw total energy
-108.8730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
27.2281
Total magnetisation
1.0886
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

Pu4NpN5 PuNpN NpN

Computed at

2023-06-27 22:35:38.150325

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: agm005690908).

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 agm005690908
data_agm005690908
_cell_length_a     3.37318
_cell_length_b     5.96943
_cell_length_c     7.68270
_cell_angle_alpha  74.69516
_cell_angle_beta   77.31851
_cell_angle_gamma  73.58825
_cell_volume       141.36527
_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 0.59894 0.20425 0.59788 1.00000
  Pu2 Pu 0.40106 0.79575 0.40212 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Np2 Np 0.20142 0.39698 0.20018 1.00000
  Np3 Np 0.79858 0.60302 0.79982 1.00000
  N1 N 0.80391 0.09254 0.29963 1.00000
  N2 N 0.19609 0.90746 0.70037 1.00000
  N3 N 0.39047 0.30679 0.91228 1.00000
  N4 N 0.60953 0.69321 0.08772 1.00000
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