NdPu2P3
Alexandria ALEXAlex-ID: agm005657545 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
PuP NdP
2023-08-24 09:05:58.502196
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005657545).
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 agm005657545
data_agm005657545
_cell_length_a 7.01557
_cell_length_b 7.01557
_cell_length_c 12.80819
_cell_angle_alpha 100.51092
_cell_angle_beta 100.51092
_cell_angle_gamma 109.50611
_cell_volume 563.74645
_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
Nd1 Nd 0.91687 0.91687 0.83375 1.00000
Nd2 Nd 0.33313 0.83313 0.66625 1.00000
Nd3 Nd 0.16687 0.66687 0.33375 1.00000
Nd4 Nd 0.08313 0.08313 0.16625 1.00000
Pu1 Pu 0.00114 0.50114 0.00227 1.00000
Pu2 Pu 0.41570 0.41570 0.83140 1.00000
Pu3 Pu 0.83430 0.33430 0.66860 1.00000
Pu4 Pu 0.24886 0.24886 0.49773 1.00000
Pu5 Pu 0.75114 0.75114 0.50227 1.00000
Pu6 Pu 0.66570 0.16570 0.33140 1.00000
Pu7 Pu 0.58430 0.58430 0.16860 1.00000
Pu8 Pu 0.49886 0.99886 0.99773 1.00000
P1 P 0.16846 0.65693 0.83766 1.00000
P2 P 0.66919 0.18072 0.83766 1.00000
P3 P 0.08154 0.09307 0.66234 1.00000
P4 P 0.58081 0.56928 0.66234 1.00000
P5 P 0.98785 0.48785 0.50000 1.00000
P6 P 0.51215 0.01215 0.50000 1.00000
P7 P 0.43072 0.41919 0.33766 1.00000
P8 P 0.90693 0.91846 0.33766 1.00000
P9 P 0.81928 0.33081 0.16234 1.00000
P10 P 0.34307 0.83154 0.16234 1.00000
P11 P 0.26215 0.26215 1.00000 1.00000
P12 P 0.73785 0.73785 0.00000 1.00000
