H8Os2Au3
Alexandria ALEXAlex-ID: agm007271127 · 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
A2B3C8_1067_spg2
Au Os H6Au
2024-03-26 09:39:08.061494
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007271127).
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 agm007271127
data_agm007271127
_cell_length_a 5.21531
_cell_length_b 5.46567
_cell_length_c 5.70098
_cell_angle_alpha 101.10384
_cell_angle_beta 112.00242
_cell_angle_gamma 101.19371
_cell_volume 141.37704
_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
H1 H 0.78891 0.65705 0.67907 1.00000
H2 H 0.21109 0.34295 0.32093 1.00000
H3 H 0.79524 0.28060 0.62720 1.00000
H4 H 0.20476 0.71940 0.37280 1.00000
H5 H 0.77979 0.46234 0.35400 1.00000
H6 H 0.72530 0.90275 0.38213 1.00000
H7 H 0.27470 0.09725 0.61787 1.00000
H8 H 0.22021 0.53766 0.64600 1.00000
Os1 Os 0.98762 0.22121 0.45552 1.00000
Os2 Os 0.01238 0.77879 0.54448 1.00000
Au1 Au 0.50000 0.00000 0.00000 1.00000
Au2 Au 0.02140 0.24523 0.95790 1.00000
Au3 Au 0.97860 0.75477 0.04210 1.00000
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