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PuZr2N3

Alexandria ALEX

Alex-ID: agm034668281 · Space group: C2/m (#12)

Basic Information

Formula
PuZr2N3
Alex-ID
agm034668281
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
156.75
ų
Cell a
7.4389
Å
Cell b
7.4389
Å
Cell c
6.6744
Å
α angle
76.90
°
β angle
76.90
°
γ angle
25.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuZr2N3
Pu
2.00 · 16.7%
Zr
4.00 · 33.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-1.7698
eV/atom
Corrected total energy
-131.8091
eV
Raw total energy
-131.8090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6610
Total magnetisation
9.2607
μB

Additional Information

Prototype ID

AB2C3_367_spg8

Decomposition

PuZr2N3

Computed at

2024-08-25 00:05:35.320386

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: agm034668281).

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 agm034668281
data_agm034668281
_cell_length_a     7.43894
_cell_length_b     7.43894
_cell_length_c     6.67440
_cell_angle_alpha  76.90498
_cell_angle_beta   76.90498
_cell_angle_gamma  25.87217
_cell_volume       156.75467
_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 0.16460 0.16460 0.66962 1.00000
  Pu2 Pu 0.83540 0.83540 0.33038 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.50000 0.50000 0.50000 1.00000
  Zr3 Zr 0.16501 0.16501 0.16532 1.00000
  Zr4 Zr 0.83499 0.83499 0.83468 1.00000
  N1 N 0.66628 0.66628 0.92610 1.00000
  N2 N 0.33587 0.33587 0.59134 1.00000
  N3 N 0.33372 0.33372 0.07390 1.00000
  N4 N 0.00360 0.00360 0.24842 1.00000
  N5 N 0.99640 0.99640 0.75158 1.00000
  N6 N 0.66413 0.66413 0.40866 1.00000
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