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Pr4PuU3N8

Alexandria ALEX

Alex-ID: agm054635507 · Space group: R-3m (#166)

Basic Information

Formula
Pr4PuU3N8
Alex-ID
agm054635507
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
253.50
ų
Cell a
7.1320
Å
Cell b
7.1320
Å
Cell c
7.1320
Å
α angle
59.48
°
β angle
59.48
°
γ angle
59.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4PuU3N8
Pr
4.00 · 25.0%
Pu
1.00 · 6.3%
U
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-1.5506
eV/atom
Corrected total energy
-155.7615
eV
Raw total energy
-155.7615
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.8640
Total magnetisation
6.8964
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

PuU2N3 Pu2UN3 Pr2UN3

Computed at

2024-12-22 13:27:58

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: agm054635507).

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 agm054635507
data_agm054635507
_cell_length_a     7.13203
_cell_length_b     7.13203
_cell_length_c     7.13203
_cell_angle_alpha  59.48181
_cell_angle_beta   59.48181
_cell_angle_gamma  59.48181
_cell_volume       253.49833
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.00000 0.50000 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.00000 1.00000
  Pr4 Pr 0.50000 0.00000 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  U2 U 0.00000 0.50000 0.00000 1.00000
  U3 U 0.50000 0.00000 0.00000 1.00000
  N1 N 0.74224 0.21992 0.74224 1.00000
  N2 N 0.74224 0.74224 0.21992 1.00000
  N3 N 0.76593 0.76593 0.76593 1.00000
  N4 N 0.21992 0.74224 0.74224 1.00000
  N5 N 0.78008 0.25776 0.25776 1.00000
  N6 N 0.23407 0.23407 0.23407 1.00000
  N7 N 0.25776 0.25776 0.78008 1.00000
  N8 N 0.25776 0.78008 0.25776 1.00000
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