ReH6Pd
Alexandria ALEXAlex-ID: agm079193053 · 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
ABC6_2_spg12
Re8H H4Pd H2
2025-06-26 22:28:59
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079193053).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm079193053
data_agm079193053
_cell_length_a 3.09867
_cell_length_b 3.47686
_cell_length_c 5.47207
_cell_angle_alpha 77.33093
_cell_angle_beta 100.63181
_cell_angle_gamma 87.72958
_cell_volume 56.33394
_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
Re1 Re 0.47845 0.56583 0.32802 1.00000
H1 H 0.98973 0.82147 0.13785 1.00000
H2 H 0.60471 0.24745 0.63591 1.00000
H3 H 0.42764 0.55760 0.98560 1.00000
H4 H 0.10960 0.68948 0.51710 1.00000
H5 H 0.48028 0.11416 0.22320 1.00000
H6 H 0.05138 0.28250 0.36474 1.00000
Pd1 Pd 0.85821 0.72150 0.80757 1.00000
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