ZnCuAu3
Alexandria ALEXAlex-ID: agm005753726 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_5573_spg15
ZnAu3 ZnCuAu2 CuAu6
2023-07-07 15:04:26.713838
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005753726).
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 agm005753726
data_agm005753726
_cell_length_a 4.69541
_cell_length_b 4.67600
_cell_length_c 7.93771
_cell_angle_alpha 86.17688
_cell_angle_beta 72.82046
_cell_angle_gamma 77.10470
_cell_volume 162.30353
_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 0.35768 0.34577 0.00056 1.00000
Zn2 Zn 0.05349 0.84312 0.61400 1.00000
Cu1 Cu 0.85844 0.84416 0.00310 1.00000
Cu2 Cu 0.55256 0.34451 0.61144 1.00000
Au1 Au 0.14591 0.34394 0.42550 1.00000
Au2 Au 0.95424 0.34344 0.80803 1.00000
Au3 Au 0.64802 0.84428 0.42343 1.00000
Au4 Au 0.76309 0.34443 0.19113 1.00000
Au5 Au 0.26513 0.84492 0.18906 1.00000
Au6 Au 0.45696 0.84544 0.80653 1.00000
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