Ca3Ce9Pr2
Alexandria ALEXAlex-ID: agm011817077 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C9_1586_spg1
Ca Ce Pr
2024-05-28 22:06:14.110554
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011817077).
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 agm011817077
data_agm011817077
_cell_length_a 3.60414
_cell_length_b 11.54970
_cell_length_c 11.84013
_cell_angle_alpha 115.40422
_cell_angle_beta 95.73783
_cell_angle_gamma 96.12417
_cell_volume 436.79957
_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
Ca1 Ca 0.41139 0.47058 0.92378 1.00000
Ca2 Ca 0.04932 0.78767 0.05548 1.00000
Ca3 Ca 0.76713 0.15343 0.79248 1.00000
Ce1 Ce 0.51881 0.32245 0.39520 1.00000
Ce2 Ce 0.20811 0.25001 0.56048 1.00000
Ce3 Ce 0.63533 0.71003 0.29215 1.00000
Ce4 Ce 0.32319 0.07858 0.03017 1.00000
Ce5 Ce 0.50945 0.86567 0.82417 1.00000
Ce6 Ce 0.31991 0.62316 0.44922 1.00000
Ce7 Ce 0.44382 0.96325 0.40286 1.00000
Ce8 Ce 0.09869 0.85091 0.60779 1.00000
Ce9 Ce 0.73764 0.08790 0.25061 1.00000
Pr1 Pr 0.90172 0.56132 0.68949 1.00000
Pr2 Pr 0.93835 0.38107 0.15641 1.00000
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