PuZr2N3
Alexandria ALEXAlex-ID: agm034668281 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_367_spg8
PuZr2N3
2024-08-25 00:05:35.320386
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034668281).
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
@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…
# 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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