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Pu2Pa3N8

Alexandria ALEX

Alex-ID: agm005644128 · Space group: P2/m (#10)

Basic Information

Formula
Pu2Pa3N8
Alex-ID
agm005644128
Elements
3
Sites
13
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
231.47
ų
Cell a
3.7540
Å
Cell b
9.4948
Å
Cell c
6.5648
Å
α angle
98.42
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Pa3N8
Pu
2.00 · 15.4%
Pa
3.00 · 23.1%
N
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1850
eV/atom
Formation energy
-1.5488
eV/atom
Corrected total energy
-140.9137
eV
Raw total energy
-140.9137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
12.0276
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

A2B3C8_389_spg10

Decomposition

Pu(PaN2)6 Pu2N3 PuN

Computed at

2023-06-16 04:58:27.070737

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: agm005644128).

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 agm005644128
data_agm005644128
_cell_length_a     3.75404
_cell_length_b     9.49480
_cell_length_c     6.56479
_cell_angle_alpha  98.42294
_cell_angle_beta   89.99897
_cell_angle_gamma  90.00007
_cell_volume       231.47034
_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 0.50001 0.36009 0.65131 1.00000
  Pu2 Pu 0.49999 0.63991 0.34869 1.00000
  Pa1 Pa 0.50000 0.00000 0.00000 1.00000
  Pa2 Pa 1.00000 0.32522 0.11342 1.00000
  Pa3 Pa 0.00000 0.67478 0.88658 1.00000
  N1 N 0.99999 0.58113 0.19855 1.00000
  N2 N 0.00001 0.41887 0.80145 1.00000
  N3 N 0.99999 0.10378 0.16589 1.00000
  N4 N 0.00001 0.89622 0.83411 1.00000
  N5 N 0.50002 0.60056 0.67384 1.00000
  N6 N 0.50000 0.23254 0.92022 1.00000
  N7 N 0.50000 0.76746 0.07978 1.00000
  N8 N 0.49998 0.39944 0.32616 1.00000
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