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Pr4PuN5

Alexandria ALEX

Alex-ID: agm063324766 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pr4PuN5
Alex-ID
agm063324766
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
170.66
ų
Cell a
15.0326
Å
Cell b
15.0326
Å
Cell c
15.0326
Å
α angle
13.90
°
β angle
13.90
°
γ angle
13.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4PuN5
Pr
4.00 · 40.0%
Pu
1.00 · 10.0%
N
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.4825
eV/atom
Corrected total energy
-88.0555
eV
Raw total energy
-88.0555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
7.9695
Total magnetisation
4.5322
μB

Additional Information

Prototype ID

AB4C5_493_spg166

Decomposition

Pr4PuN5

Computed at

2025-02-25 07:39:53

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: agm063324766).

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 agm063324766
data_agm063324766
_cell_length_a     15.03258
_cell_length_b     15.03258
_cell_length_c     15.03258
_cell_angle_alpha  13.90209
_cell_angle_beta   13.90209
_cell_angle_gamma  13.90209
_cell_volume       170.66017
_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 0.60077 0.60077 0.60077 1.00000
  Pr2 Pr 0.20020 0.20020 0.20020 1.00000
  Pr3 Pr 0.79980 0.79980 0.79980 1.00000
  Pr4 Pr 0.39923 0.39923 0.39923 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  N1 N 0.69426 0.69426 0.69426 1.00000
  N2 N 0.50000 0.50000 0.50000 1.00000
  N3 N 0.09755 0.09755 0.09755 1.00000
  N4 N 0.30574 0.30574 0.30574 1.00000
  N5 N 0.90245 0.90245 0.90245 1.00000
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