NaH3Pd2
Alexandria ALEXAlex-ID: agm005689092 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_1130_spg15
HPd NaH2Pd3 NaH3Pd
2023-07-09 23:46:23.329527
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005689092).
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 agm005689092
data_agm005689092
_cell_length_a 5.66965
_cell_length_b 6.22946
_cell_length_c 5.41343
_cell_angle_alpha 55.48245
_cell_angle_beta 58.42167
_cell_angle_gamma 62.93085
_cell_volume 130.75092
_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
Na1 Na 0.12002 0.25000 0.25000 1.00000
Na2 Na 0.87998 0.75000 0.75000 1.00000
H1 H 0.89043 0.82023 0.13179 1.00000
H2 H 0.10959 0.17977 0.86821 1.00000
H3 H 0.34244 0.67977 0.36821 1.00000
H4 H 0.49999 0.99999 0.50001 1.00000
H5 H 0.49997 0.50003 0.99999 1.00000
H6 H 0.65756 0.32023 0.63179 1.00000
Pd1 Pd 0.25852 0.81274 0.01899 1.00000
Pd2 Pd 0.40975 0.31274 0.51900 1.00000
Pd3 Pd 0.59025 0.68726 0.48101 1.00000
Pd4 Pd 0.74151 0.18725 0.98100 1.00000
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