Na3(H2Pd)2
Alexandria ALEXAlex-ID: agm005645097 · 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
A2B3C4_1000_spg2
Na2H3Pd2 Na2H2Pd NaH3Pd
2023-06-27 05:17:57.967747
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005645097).
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 agm005645097
data_agm005645097
_cell_length_a 5.41729
_cell_length_b 6.39231
_cell_length_c 7.02842
_cell_angle_alpha 98.26742
_cell_angle_beta 99.46803
_cell_angle_gamma 97.46491
_cell_volume 234.61806
_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 0.93751 0.05773 0.75328 1.00000
Na2 Na 0.53227 0.24540 0.97821 1.00000
Na3 Na 0.06249 0.94227 0.24672 1.00000
Na4 Na 0.46773 0.75460 0.02179 1.00000
Na5 Na 0.26286 0.39733 0.57476 1.00000
Na6 Na 0.73714 0.60267 0.42524 1.00000
H1 H 0.52859 0.14511 0.63236 1.00000
H2 H 0.15910 0.46185 0.93715 1.00000
H3 H 0.47141 0.85489 0.36764 1.00000
H4 H 0.84090 0.53815 0.06285 1.00000
H5 H 0.12221 0.72804 0.69040 1.00000
H6 H 0.34476 0.26840 0.24818 1.00000
H7 H 0.87779 0.27196 0.30960 1.00000
H8 H 0.65524 0.73160 0.75182 1.00000
Pd1 Pd 0.38418 0.87339 0.61869 1.00000
Pd2 Pd 0.07991 0.38646 0.15424 1.00000
Pd3 Pd 0.61582 0.12661 0.38131 1.00000
Pd4 Pd 0.92009 0.61354 0.84576 1.00000
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