ZnH12Au7
Alexandria ALEXAlex-ID: agm007351508 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB7C12_143_spg148
H6Au ZnAu3 Au
2024-10-21 18:49:31.950367
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007351508).
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 agm007351508
data_agm007351508
_cell_length_a 6.20287
_cell_length_b 6.20287
_cell_length_c 6.20287
_cell_angle_alpha 94.31130
_cell_angle_beta 94.31130
_cell_angle_gamma 94.31130
_cell_volume 236.52482
_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 0.00000 0.00000 0.00000 1.00000
H1 H 0.83299 0.54005 0.83302 1.00000
H2 H 0.16698 0.16701 0.45995 1.00000
H3 H 0.19944 0.80080 0.50023 1.00000
H4 H 0.49977 0.80056 0.19920 1.00000
H5 H 0.45995 0.16698 0.16701 1.00000
H6 H 0.19920 0.49977 0.80056 1.00000
H7 H 0.80080 0.50023 0.19944 1.00000
H8 H 0.54005 0.83302 0.83299 1.00000
H9 H 0.50023 0.19944 0.80080 1.00000
H10 H 0.80056 0.19920 0.49977 1.00000
H11 H 0.83302 0.83299 0.54005 1.00000
H12 H 0.16701 0.45995 0.16698 1.00000
Au1 Au 0.32636 0.32628 0.97908 1.00000
Au2 Au 0.02092 0.67364 0.67372 1.00000
Au3 Au 0.67372 0.02092 0.67364 1.00000
Au4 Au 0.50000 0.50000 0.50000 1.00000
Au5 Au 0.32628 0.97908 0.32636 1.00000
Au6 Au 0.97908 0.32636 0.32628 1.00000
Au7 Au 0.67364 0.67372 0.02092 1.00000
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