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Pr2PuN3

Alexandria ALEX

Alex-ID: agm015518878 · Space group: C2/m (#12)

Basic Information

Formula
Pr2PuN3
Alex-ID
agm015518878
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
198.48
ų
Cell a
6.2363
Å
Cell b
6.2363
Å
Cell c
6.2472
Å
α angle
80.40
°
β angle
99.60
°
γ angle
60.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2PuN3
Pr
4.00 · 33.3%
Pu
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-1.4725
eV/atom
Corrected total energy
-113.1845
eV
Raw total energy
-113.1845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
14.1499
Total magnetisation
8.8836
μB

Additional Information

Prototype ID

AB2C3_1840_spg65

Decomposition

Pr3PuN4 PrPuN2

Computed at

2025-04-15 07:27:07

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: agm015518878).

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 agm015518878
data_agm015518878
_cell_length_a     6.23628
_cell_length_b     6.23628
_cell_length_c     6.24723
_cell_angle_alpha  80.39542
_cell_angle_beta   99.60458
_cell_angle_gamma  60.05607
_cell_volume       198.48376
_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 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.00000 0.00000 0.50000 1.00000
  Pr3 Pr 0.83444 0.83444 0.00000 1.00000
  Pr4 Pr 0.16556 0.16556 0.00000 1.00000
  Pu1 Pu 0.66670 0.66670 0.50000 1.00000
  Pu2 Pu 0.33330 0.33330 0.50000 1.00000
  N1 N 0.71989 0.28011 0.72406 1.00000
  N2 N 0.28011 0.71989 0.27594 1.00000
  N3 N 0.07619 0.56955 0.72796 1.00000
  N4 N 0.43045 0.92381 0.72796 1.00000
  N5 N 0.56955 0.07619 0.27204 1.00000
  N6 N 0.92381 0.43045 0.27204 1.00000
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