Pr(H5Pd2)2
Alexandria ALEXAlex-ID: agm006519829 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C10_162_spg2
PrH7Pd5 PrH4Pd H4Pd
2024-02-26 10:33:58
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006519829).
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 agm006519829
data_agm006519829
_cell_length_a 4.86949
_cell_length_b 4.33290
_cell_length_c 7.60752
_cell_angle_alpha 90.64265
_cell_angle_beta 113.37785
_cell_angle_gamma 95.14043
_cell_volume 146.54976
_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
H1 H 0.06064 0.21620 0.92597 1.00000
H2 H 0.31878 0.82624 0.87190 1.00000
H3 H 0.69979 0.99597 0.67244 1.00000
H4 H 0.96303 0.26752 0.48404 1.00000
H5 H 0.57369 0.68102 0.21990 1.00000
H6 H 0.03697 0.73248 0.51596 1.00000
H7 H 0.68122 0.17376 0.12810 1.00000
H8 H 0.42631 0.31898 0.78010 1.00000
H9 H 0.93936 0.78380 0.07403 1.00000
H10 H 0.30021 0.00403 0.32756 1.00000
Pd1 Pd 0.92342 0.92562 0.30518 1.00000
Pd2 Pd 0.30439 0.94429 0.09853 1.00000
Pd3 Pd 0.69561 0.05571 0.90147 1.00000
Pd4 Pd 0.07658 0.07438 0.69482 1.00000
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