Pr5Nd8Th
Alexandria ALEXAlex-ID: agm006111972 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C8_167_spg1
Pr PrNd2 Th
2023-08-13 21:48:02.441135
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006111972).
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 agm006111972
data_agm006111972
_cell_length_a 8.26100
_cell_length_b 9.76369
_cell_length_c 7.36766
_cell_angle_alpha 100.87807
_cell_angle_beta 102.98973
_cell_angle_gamma 114.99263
_cell_volume 497.01818
_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
Pr1 Pr 0.91668 0.25521 0.83794 1.00000
Pr2 Pr 0.76314 0.81588 0.18950 1.00000
Pr3 Pr 0.76192 0.81605 0.69807 1.00000
Pr4 Pr 0.48262 0.96505 0.41114 1.00000
Pr5 Pr 0.19658 0.10696 0.12515 1.00000
Nd1 Nd 0.05916 0.67655 0.97882 1.00000
Nd2 Nd 0.19634 0.11225 0.62633 1.00000
Nd3 Nd 0.91532 0.25579 0.34604 1.00000
Nd4 Nd 0.62041 0.39392 0.04863 1.00000
Nd5 Nd 0.33911 0.53541 0.26794 1.00000
Nd6 Nd 0.48192 0.95969 0.90929 1.00000
Nd7 Nd 0.62019 0.39487 0.55730 1.00000
Nd8 Nd 0.05802 0.67703 0.48666 1.00000
Th1 Th 0.33856 0.53533 0.76720 1.00000
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