Zn12Cu2Ag5
Alexandria ALEXAlex-ID: agm005675331 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B5C12_298_spg12
Zn7Ag6 Zn35Cu17 Zn2Ag
2023-06-23 05:12:28.954857
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005675331).
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 agm005675331
data_agm005675331
_cell_length_a 4.90542
_cell_length_b 8.17777
_cell_length_c 8.17777
_cell_angle_alpha 67.78389
_cell_angle_beta 78.87564
_cell_angle_gamma 78.87564
_cell_volume 295.38352
_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 0.01755 0.89401 0.89401 1.00000
Zn2 Zn 0.19797 0.55738 0.05137 1.00000
Zn3 Zn 0.19797 0.05137 0.55738 1.00000
Zn4 Zn 0.61295 0.64897 0.14972 1.00000
Zn5 Zn 0.61295 0.14972 0.64897 1.00000
Zn6 Zn 0.29010 0.44816 0.44816 1.00000
Zn7 Zn 0.70990 0.55184 0.55184 1.00000
Zn8 Zn 0.38705 0.35103 0.85028 1.00000
Zn9 Zn 0.38705 0.85028 0.35103 1.00000
Zn10 Zn 0.80203 0.44262 0.94863 1.00000
Zn11 Zn 0.80203 0.94863 0.44262 1.00000
Zn12 Zn 0.98245 0.10599 0.10599 1.00000
Cu1 Cu 1.00000 0.24937 0.75063 1.00000
Cu2 Cu 0.00000 0.75063 0.24937 1.00000
Ag1 Ag 0.45690 0.22214 0.22214 1.00000
Ag2 Ag 0.88437 0.33745 0.33745 1.00000
Ag3 Ag 0.50000 0.00000 0.00000 1.00000
Ag4 Ag 0.11563 0.66255 0.66255 1.00000
Ag5 Ag 0.54310 0.77786 0.77786 1.00000
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