PrNd4Th3P8
Alexandria ALEXAlex-ID: agm087911060 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D8_146_spg166
Pr3Nd(ThP3)2 Pr2Nd(ThP2)3 Nd2ThP3
2025-03-23 06:52:39
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm087911060).
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
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# CIF generated by HEAS from Alexandria entry agm087911060
data_agm087911060
_cell_length_a 8.32359
_cell_length_b 8.32359
_cell_length_c 8.32359
_cell_angle_alpha 60.03841
_cell_angle_beta 60.03841
_cell_angle_gamma 60.03841
_cell_volume 408.12631
_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 0.50000 0.50000 0.50000 1.00000
Nd1 Nd 0.00000 0.50000 0.00000 1.00000
Nd2 Nd 0.50000 0.00000 0.00000 1.00000
Nd3 Nd 0.00000 0.00000 0.50000 1.00000
Nd4 Nd 0.00000 0.00000 0.00000 1.00000
Th1 Th 0.50000 0.00000 0.50000 1.00000
Th2 Th 0.00000 0.50000 0.50000 1.00000
Th3 Th 0.50000 0.50000 0.00000 1.00000
P1 P 0.24927 0.74693 0.24927 1.00000
P2 P 0.75073 0.25307 0.75073 1.00000
P3 P 0.74693 0.24927 0.24927 1.00000
P4 P 0.25307 0.75073 0.75073 1.00000
P5 P 0.24927 0.24927 0.74693 1.00000
P6 P 0.75073 0.75073 0.25307 1.00000
P7 P 0.25146 0.25146 0.25146 1.00000
P8 P 0.74854 0.74854 0.74854 1.00000
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