Be(ZnAu2)2
Alexandria ALEXAlex-ID: agm006012297 · 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
AB2C4_118_spg166
Zn2Au3 Be3Au5 ZnAu
2023-09-02 06:28:29
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006012297).
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 agm006012297
data_agm006012297
_cell_length_a 4.39904
_cell_length_b 4.39904
_cell_length_c 7.45442
_cell_angle_alpha 72.83879
_cell_angle_beta 72.83881
_cell_angle_gamma 60.00002
_cell_volume 117.45382
_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
Be1 Be 0.00000 0.00000 0.00000 1.00000
Zn1 Zn 0.75512 0.75512 0.73463 1.00000
Zn2 Zn 0.24488 0.24488 0.26537 1.00000
Au1 Au 0.88096 0.88096 0.35713 1.00000
Au2 Au 0.11904 0.11904 0.64287 1.00000
Au3 Au 0.62778 0.62778 0.11664 1.00000
Au4 Au 0.37222 0.37222 0.88336 1.00000
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