CaPu5N6
Alexandria ALEXAlex-ID: agm006129458 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_8_spg12
CaPu2N3 PuN
2023-09-02 19:25:33.905724
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006129458).
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 agm006129458
data_agm006129458
_cell_length_a 6.03422
_cell_length_b 6.03422
_cell_length_c 6.04488
_cell_angle_alpha 99.68387
_cell_angle_beta 99.68387
_cell_angle_gamma 119.93803
_cell_volume 179.63912
_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
Ca1 Ca 0.00000 0.00000 0.00000 1.00000
N1 N 0.43622 0.08194 0.25673 1.00000
N2 N 0.91806 0.56378 0.74327 1.00000
N3 N 0.26297 0.26297 0.74885 1.00000
N4 N 0.73703 0.73703 0.25115 1.00000
N5 N 0.08194 0.43622 0.25673 1.00000
N6 N 0.56378 0.91806 0.74327 1.00000
Pu1 Pu 0.83566 0.16434 0.50000 1.00000
Pu2 Pu 0.66701 0.33299 0.00000 1.00000
Pu3 Pu 0.50000 0.50000 0.50000 1.00000
Pu4 Pu 0.33299 0.66701 1.00000 1.00000
Pu5 Pu 0.16434 0.83566 0.50000 1.00000
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