Al6Zn2Ag
Alexandria ALEXAlex-ID: agm005677829 · 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
AB2C6_953_spg15
Al2Ag Al6Zn Al3Zn4
2023-07-06 10:33:08.769078
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005677829).
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 agm005677829
data_agm005677829
_cell_length_a 5.60448
_cell_length_b 7.47952
_cell_length_c 7.47952
_cell_angle_alpha 94.62239
_cell_angle_beta 96.93658
_cell_angle_gamma 96.93660
_cell_volume 307.51538
_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
Al1 Al 0.50241 0.31503 0.74726 1.00000
Al2 Al 0.99759 0.25274 0.68497 1.00000
Al3 Al 0.49759 0.68497 0.25274 1.00000
Al4 Al 0.00241 0.74726 0.31503 1.00000
Al5 Al 0.72012 0.91247 0.58739 1.00000
Al6 Al 0.77988 0.41261 0.08753 1.00000
Al7 Al 0.27988 0.08753 0.41261 1.00000
Al8 Al 0.22012 0.58739 0.91247 1.00000
Al9 Al 0.25110 0.27679 0.06755 1.00000
Al10 Al 0.24890 0.93245 0.72321 1.00000
Al11 Al 0.74890 0.72321 0.93245 1.00000
Al12 Al 0.75110 0.06755 0.27679 1.00000
Zn1 Zn 0.08593 0.39818 0.37435 1.00000
Zn2 Zn 0.41407 0.62565 0.60182 1.00000
Zn3 Zn 0.91407 0.60182 0.62565 1.00000
Zn4 Zn 0.58593 0.37435 0.39818 1.00000
Ag1 Ag 0.25000 0.92465 0.07535 1.00000
Ag2 Ag 0.75000 0.07535 0.92465 1.00000
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