PrH3Pd
Alexandria ALEXAlex-ID: agm005758646 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_2147_spg8
PrH3 PrH4Pd Pr4HPd12
2023-07-04 02:33:08.676521
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005758646).
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 agm005758646
data_agm005758646
_cell_length_a 3.85547
_cell_length_b 5.04418
_cell_length_c 6.33670
_cell_angle_alpha 93.45407
_cell_angle_beta 107.74489
_cell_angle_gamma 90.00063
_cell_volume 117.13589
_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 0.20480 0.97136 0.76394 1.00000
Pr2 Pr 0.93323 0.47479 0.22177 1.00000
H1 H 0.76389 0.20964 0.88201 1.00000
H2 H 0.58176 0.74294 0.51926 1.00000
H3 H 0.36844 0.71974 0.09248 1.00000
H4 H 0.99039 0.99453 0.33612 1.00000
H5 H 0.37650 0.23314 0.10855 1.00000
H6 H 0.14990 0.45433 0.65460 1.00000
Pd1 Pd 0.64762 0.43891 0.65103 1.00000
Pd2 Pd 0.48180 0.98483 0.31825 1.00000
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