PrH7Pd4
Alexandria ALEXAlex-ID: agm007336116 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C7_528_spg2
PrH7Pd5 PrH4Pd H4Pd
2024-03-16 01:53:12.779429
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007336116).
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}
}
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# CIF generated by HEAS from Alexandria entry agm007336116
data_agm007336116
_cell_length_a 3.94652
_cell_length_b 5.27507
_cell_length_c 7.83583
_cell_angle_alpha 70.73670
_cell_angle_beta 60.53818
_cell_angle_gamma 68.62537
_cell_volume 129.95985
_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 0.99934 0.92117 0.03732 1.00000
H1 H 0.75000 0.15500 0.56661 1.00000
H2 H 0.32712 0.88845 0.40179 1.00000
H3 H 0.59261 0.26070 0.27216 1.00000
H4 H 0.40444 0.75046 0.71078 1.00000
H5 H 0.00722 0.43300 0.76136 1.00000
H6 H 0.61915 0.03013 0.86376 1.00000
H7 H 0.90635 0.56047 0.32564 1.00000
Pd1 Pd 0.88966 0.81097 0.68799 1.00000
Pd2 Pd 0.09299 0.20746 0.29765 1.00000
Pd3 Pd 0.53677 0.38115 0.75046 1.00000
Pd4 Pd 0.37435 0.60102 0.32448 1.00000
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