Zr3(Ag2Au)2
Alexandria ALEXAlex-ID: agm005671586 · 空间群: Cccm (#66)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_520_spg66
Zr2AgAu Ag ZrAu
2023-06-29 08:07:56.626128
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005671586).
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 agm005671586
data_agm005671586
_cell_length_a 5.79616
_cell_length_b 8.26863
_cell_length_c 8.26861
_cell_angle_alpha 60.01946
_cell_angle_beta 89.94487
_cell_angle_gamma 89.94471
_cell_volume 343.25918
_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
Zr1 Zr 0.75000 0.17080 0.17083 1.00000
Zr2 Zr 0.75000 0.82917 0.82920 1.00000
Zr3 Zr 0.25000 0.82920 0.82917 1.00000
Zr4 Zr 0.25000 0.17083 0.17080 1.00000
Zr5 Zr 0.25000 0.49993 0.50007 1.00000
Zr6 Zr 0.75000 0.50007 0.49993 1.00000
Ag1 Ag 0.49996 0.83522 0.16326 1.00000
Ag2 Ag 0.00004 0.83674 0.16478 1.00000
Ag3 Ag 0.50004 0.16478 0.83674 1.00000
Ag4 Ag 0.99996 0.16326 0.83522 1.00000
Ag5 Ag 0.99974 0.16478 0.50374 1.00000
Ag6 Ag 0.50026 0.49626 0.83522 1.00000
Ag7 Ag 0.00026 0.83522 0.49626 1.00000
Ag8 Ag 0.49974 0.50374 0.16478 1.00000
Au1 Au 0.49972 0.16885 0.50154 1.00000
Au2 Au 0.00028 0.49846 0.83115 1.00000
Au3 Au 0.50028 0.83115 0.49846 1.00000
Au4 Au 0.99972 0.50154 0.16885 1.00000
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