Pu3Nb2As2N5
Alexandria ALEXAlex-ID: agm016397909 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C3D5_0_spg139
PuNb2N3 PuAsN
2024-06-28 16:25:51.976582
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm016397909).
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 agm016397909
data_agm016397909
_cell_length_a 12.57063
_cell_length_b 12.57063
_cell_length_c 12.57063
_cell_angle_alpha 161.72136
_cell_angle_beta 161.72136
_cell_angle_gamma 25.96196
_cell_volume 195.33683
_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 0.15316 0.15316 0.00000 1.00000
Pu2 Pu 0.84684 0.84684 0.00000 1.00000
Pu3 Pu 0.00000 0.00000 0.00000 1.00000
Nb1 Nb 0.41872 0.41872 0.00000 1.00000
Nb2 Nb 0.58128 0.58128 0.00000 1.00000
As1 As 0.72904 0.72904 0.00000 1.00000
As2 As 0.27096 0.27096 0.00000 1.00000
N1 N 0.60203 0.10203 0.50000 1.00000
N2 N 0.39797 0.89797 0.50000 1.00000
N3 N 0.10203 0.60203 0.50000 1.00000
N4 N 0.89797 0.39797 0.50000 1.00000
N5 N 0.50000 0.50000 0.00000 1.00000
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