Zn2Cu
Alexandria ALEXAlex-ID: agm005464579 · 空间群: I4_1/amd (#141)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2_62_spg141
Zn35Cu17 Zn8Cu5
2023-03-20 18:49:42.319582
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005464579).
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 agm005464579
data_agm005464579
_cell_length_a 11.88087
_cell_length_b 11.88087
_cell_length_c 11.88087
_cell_angle_alpha 166.93300
_cell_angle_beta 166.93300
_cell_angle_gamma 18.52003
_cell_volume 85.71783
_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 0.57639 0.57639 0.00000 1.00000
Zn2 Zn 0.17361 0.67361 0.50000 1.00000
Zn3 Zn 0.42361 0.42361 0.00000 1.00000
Zn4 Zn 0.32639 0.82639 0.50000 1.00000
Cu1 Cu 0.00000 0.00000 0.00000 1.00000
Cu2 Cu 0.75000 0.25000 0.50000 1.00000
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