Al4Zn2Ag3
Alexandria ALEXAlex-ID: agm005642993 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_699_spg2
AlAg2 Al3Zn4 AlAg
2023-06-26 17:53:45.673142
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005642993).
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 agm005642993
data_agm005642993
_cell_length_a 5.35146
_cell_length_b 6.74667
_cell_length_c 10.97208
_cell_angle_alpha 108.81678
_cell_angle_beta 104.98629
_cell_angle_gamma 86.97911
_cell_volume 362.01244
_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 0.60035 0.53095 0.13909 1.00000
Al2 Al 0.96037 0.89186 0.86106 1.00000
Al3 Al 0.39965 0.46905 0.86091 1.00000
Al4 Al 0.03963 0.10814 0.13894 1.00000
Al5 Al 0.10721 0.10777 0.71529 1.00000
Al6 Al 0.39169 0.89210 0.28295 1.00000
Al7 Al 0.89279 0.89223 0.28471 1.00000
Al8 Al 0.60831 0.10790 0.71705 1.00000
Zn1 Zn 0.48156 0.15637 0.95989 1.00000
Zn2 Zn 0.03274 0.69639 0.04061 1.00000
Zn3 Zn 0.51844 0.84363 0.04011 1.00000
Zn4 Zn 0.96726 0.30361 0.95939 1.00000
Ag1 Ag 0.15260 0.51535 0.24282 1.00000
Ag2 Ag 0.40989 0.77247 0.75710 1.00000
Ag3 Ag 0.84740 0.48465 0.75718 1.00000
Ag4 Ag 0.59011 0.22753 0.24290 1.00000
Ag5 Ag 0.74274 0.09238 0.50011 1.00000
Ag6 Ag 0.25726 0.90762 0.49989 1.00000
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