Navigation

HEAS Data Platform · Materials Science Database

Pu2ZrN3

Alexandria ALEX

Alex-ID: agm005659085 · Space group: I4/mmm (#139)

Basic Information

Formula
Pu2ZrN3
Alex-ID
agm005659085
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
84.08
ų
Cell a
7.6221
Å
Cell b
7.6221
Å
Cell c
7.6221
Å
α angle
154.15
°
β angle
154.15
°
γ angle
36.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2ZrN3
Pu
2.00 · 33.3%
Zr
1.00 · 16.7%
N
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0398
eV/atom
Formation energy
-1.5827
eV/atom
Corrected total energy
-70.5656
eV
Raw total energy
-70.5655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.1174
Total magnetisation
9.3993
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

PuZrN2 PuN

Computed at

2023-09-03 02:30:10.589591

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: agm005659085).

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 agm005659085
data_agm005659085
_cell_length_a     7.62213
_cell_length_b     7.62213
_cell_length_c     7.62213
_cell_angle_alpha  154.14846
_cell_angle_beta   154.14846
_cell_angle_gamma  36.88386
_cell_volume       84.07751
_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 0.66364 0.66364 0.00000 1.00000
  Pu2 Pu 0.33636 0.33636 0.00000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.83859 0.83859 0.00000 1.00000
  N3 N 0.16141 0.16141 0.00000 1.00000
Get direct link