CaDyPuN3
Alexandria ALEXAlex-ID: agm005040892 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3_462_spg11
CaPuN2 DyN
2022-07-07 01:22:12.427507
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005040892).
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 agm005040892
data_agm005040892
_cell_length_a 3.52233
_cell_length_b 7.48484
_cell_length_c 8.41615
_cell_angle_alpha 97.06785
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 220.19833
_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 0.25000 0.60386 0.16334 1.00000
Ca2 Ca 0.75000 0.39614 0.83666 1.00000
Dy1 Dy 0.75000 0.82777 0.88321 1.00000
Dy2 Dy 0.25000 0.17223 0.11679 1.00000
Pu1 Pu 0.25000 0.04610 0.59714 1.00000
Pu2 Pu 0.75000 0.95390 0.40286 1.00000
N1 N 0.25000 0.78981 0.41767 1.00000
N2 N 0.75000 0.92405 0.16227 1.00000
N3 N 0.75000 0.36175 0.11716 1.00000
N4 N 0.75000 0.21019 0.58233 1.00000
N5 N 0.25000 0.63825 0.88284 1.00000
N6 N 0.25000 0.07595 0.83773 1.00000
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