Zn2Cu6Ni
Alexandria ALEXAlex-ID: agm005667222 · 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_654_spg15
Zn8Cu5 Cu ZnNi
2023-07-08 22:58:56.434063
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005667222).
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 agm005667222
data_agm005667222
_cell_length_a 6.40369
_cell_length_b 6.69116
_cell_length_c 6.40369
_cell_angle_alpha 64.70799
_cell_angle_beta 85.10971
_cell_angle_gamma 64.70798
_cell_volume 222.70943
_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 0.43810 0.92325 0.21081 1.00000
Zn2 Zn 0.78919 0.57675 0.56190 1.00000
Zn3 Zn 0.56190 0.07675 0.78919 1.00000
Zn4 Zn 0.21081 0.42325 0.43810 1.00000
Cu1 Cu 0.41820 0.53111 0.67836 1.00000
Cu2 Cu 0.32164 0.96889 0.58180 1.00000
Cu3 Cu 0.58180 0.46889 0.32164 1.00000
Cu4 Cu 0.67836 0.03111 0.41820 1.00000
Cu5 Cu 0.91511 0.13681 0.63714 1.00000
Cu6 Cu 0.36286 0.36319 0.08489 1.00000
Cu7 Cu 0.08489 0.86319 0.36286 1.00000
Cu8 Cu 0.63714 0.63681 0.91511 1.00000
Cu9 Cu 0.21257 0.80935 0.99912 1.00000
Cu10 Cu 0.00088 0.69065 0.78743 1.00000
Cu11 Cu 0.78743 0.19065 0.00088 1.00000
Cu12 Cu 0.99912 0.30935 0.21257 1.00000
Ni1 Ni 0.85377 0.75000 0.14623 1.00000
Ni2 Ni 0.14623 0.25000 0.85377 1.00000
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