Zn2H5PdRu
Alexandria ALEXAlex-ID: agm006974852 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_542_spg36
Zn2H6Ru ZnH6Ru Ru ZnPd
2024-03-05 14:30:19.220326
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006974852).
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 agm006974852
data_agm006974852
_cell_length_a 5.11189
_cell_length_b 5.11189
_cell_length_c 13.27458
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 147.66850
_cell_volume 185.51917
_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
Zn1 Zn 0.91503 0.08497 0.02592 1.00000
Zn2 Zn 0.82289 0.17711 0.31012 1.00000
Zn3 Zn 0.08497 0.91503 0.52592 1.00000
Zn4 Zn 0.17711 0.82289 0.81012 1.00000
H1 H 0.52726 0.47274 0.88266 1.00000
H2 H 0.11260 0.88740 0.05757 1.00000
H3 H 0.43239 0.56761 0.11861 1.00000
H4 H 0.75185 0.24815 0.44312 1.00000
H5 H 0.32594 0.67406 0.71015 1.00000
H6 H 0.47274 0.52726 0.38266 1.00000
H7 H 0.88740 0.11260 0.55757 1.00000
H8 H 0.56761 0.43239 0.61861 1.00000
H9 H 0.24815 0.75185 0.94312 1.00000
H10 H 0.67406 0.32594 0.21015 1.00000
Pd1 Pd 0.26062 0.73938 0.15472 1.00000
Pd2 Pd 0.73938 0.26062 0.65472 1.00000
Ru1 Ru 0.36011 0.63989 0.47313 1.00000
Ru2 Ru 0.63989 0.36011 0.97313 1.00000
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