Nd2PaP3
Alexandria ALEXAlex-ID: agm005657618 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
Nd5PaP6 PaP
2023-08-24 08:19:56.588224
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005657618).
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 agm005657618
data_agm005657618
_cell_length_a 7.08954
_cell_length_b 7.08954
_cell_length_c 12.92731
_cell_angle_alpha 100.55128
_cell_angle_beta 100.55128
_cell_angle_gamma 109.40248
_cell_volume 581.26055
_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 0.99842 0.49842 0.99684 1.00000
Nd2 Nd 0.41788 0.41788 0.83577 1.00000
Nd3 Nd 0.83212 0.33212 0.66423 1.00000
Nd4 Nd 0.25158 0.25158 0.50316 1.00000
Nd5 Nd 0.74842 0.74842 0.49684 1.00000
Nd6 Nd 0.66788 0.16788 0.33577 1.00000
Nd7 Nd 0.58212 0.58212 0.16423 1.00000
Nd8 Nd 0.50158 0.00158 0.00316 1.00000
Pa1 Pa 0.91648 0.91648 0.83296 1.00000
Pa2 Pa 0.33352 0.83352 0.66704 1.00000
Pa3 Pa 0.16648 0.66648 0.33296 1.00000
Pa4 Pa 0.08352 0.08352 0.16704 1.00000
P1 P 0.16381 0.67846 0.82772 1.00000
P2 P 0.66390 0.14925 0.82772 1.00000
P3 P 0.08619 0.07154 0.67228 1.00000
P4 P 0.58610 0.60075 0.67228 1.00000
P5 P 0.01447 0.51447 0.50000 1.00000
P6 P 0.48553 0.98553 0.50000 1.00000
P7 P 0.39925 0.41390 0.32772 1.00000
P8 P 0.92846 0.91381 0.32772 1.00000
P9 P 0.85075 0.33610 0.17228 1.00000
P10 P 0.32154 0.83619 0.17228 1.00000
P11 P 0.23553 0.23553 0.00000 1.00000
P12 P 0.76447 0.76447 1.00000 1.00000
