Pr4Nd3Th2
Alexandria ALEXAlex-ID: agm005652615 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_412_spg15
Pr PrNd2 Th
2023-06-28 01:46:58.638198
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005652615).
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 agm005652615
data_agm005652615
_cell_length_a 6.43287
_cell_length_b 10.11623
_cell_length_c 10.13093
_cell_angle_alpha 83.81995
_cell_angle_beta 98.43742
_cell_angle_gamma 98.42992
_cell_volume 642.59800
_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 0.51455 0.87144 0.29505 1.00000
Pr2 Pr 0.98782 0.70556 0.12649 1.00000
Pr3 Pr 0.48545 0.12856 0.70495 1.00000
Pr4 Pr 0.01218 0.29444 0.87351 1.00000
Pr5 Pr 0.87551 0.13413 0.49352 1.00000
Pr6 Pr 0.62440 0.50640 0.86591 1.00000
Pr7 Pr 0.12449 0.86587 0.50648 1.00000
Pr8 Pr 0.37560 0.49360 0.13409 1.00000
Nd1 Nd 0.99483 0.04508 0.16384 1.00000
Nd2 Nd 0.50516 0.83670 0.95432 1.00000
Nd3 Nd 0.00517 0.95492 0.83616 1.00000
Nd4 Nd 0.49484 0.16330 0.04568 1.00000
Nd5 Nd 0.25003 0.53109 0.46874 1.00000
Nd6 Nd 0.74997 0.46891 0.53126 1.00000
Th1 Th 0.36786 0.22272 0.36375 1.00000
Th2 Th 0.13243 0.63559 0.77699 1.00000
Th3 Th 0.63214 0.77728 0.63625 1.00000
Th4 Th 0.86757 0.36441 0.22301 1.00000
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