AcBeZnAu6
Alexandria ALEXAlex-ID: agm005073752 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD6_3_spg74
Ac(ZnAu3)3 Ac(BeAu3)2 AcAu3 ZnAu
2022-08-06 09:08:36.065496
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005073752).
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 agm005073752
data_agm005073752
_cell_length_a 7.91764
_cell_length_b 8.83548
_cell_length_c 8.22182
_cell_angle_alpha 122.50131
_cell_angle_beta 118.78354
_cell_angle_gamma 90.00000
_cell_volume 398.25665
_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
Ac1 Ac 0.82564 0.57564 0.65129 1.00000
Ac2 Ac 0.17436 0.42436 0.34871 1.00000
Be1 Be 0.50000 0.50000 0.00000 1.00000
Be2 Be 0.50000 0.00000 0.00000 1.00000
Zn1 Zn 0.50000 0.00000 0.50000 1.00000
Zn2 Zn 0.00000 0.00000 0.50000 1.00000
Au1 Au 0.44975 0.69975 0.89951 1.00000
Au2 Au 0.89706 0.14706 0.79412 1.00000
Au3 Au 0.85280 0.11949 0.25164 1.00000
Au4 Au 0.39885 0.63215 0.25164 1.00000
Au5 Au 0.39885 0.11949 0.25164 1.00000
Au6 Au 0.85280 0.63215 0.25164 1.00000
Au7 Au 0.55025 0.30025 0.10049 1.00000
Au8 Au 0.10294 0.85294 0.20588 1.00000
Au9 Au 0.14720 0.88051 0.74836 1.00000
Au10 Au 0.60115 0.36785 0.74836 1.00000
Au11 Au 0.60115 0.88051 0.74836 1.00000
Au12 Au 0.14720 0.36785 0.74836 1.00000
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