Zn4CuNi7
Alexandria ALEXAlex-ID: agm003666494 · 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
AB4C7_85_spg12
Ni Cu ZnNi
2022-05-04 03:02:45.941271
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003666494).
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 agm003666494
data_agm003666494
_cell_length_a 4.37786
_cell_length_b 8.20172
_cell_length_c 4.97417
_cell_angle_alpha 85.13421
_cell_angle_beta 63.89234
_cell_angle_gamma 74.52090
_cell_volume 154.45241
_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 0.60900 0.22577 0.55623 1.00000
Zn2 Zn 0.39100 0.77423 0.44377 1.00000
Zn3 Zn 0.71908 0.69363 0.86820 1.00000
Zn4 Zn 0.28092 0.30637 0.13180 1.00000
Cu1 Cu 0.00000 0.00000 0.00000 1.00000
Ni1 Ni 0.79496 0.91531 0.49478 1.00000
Ni2 Ni 0.20504 0.08469 0.50522 1.00000
Ni3 Ni 0.03104 0.61864 0.31929 1.00000
Ni4 Ni 0.96896 0.38136 0.68071 1.00000
Ni5 Ni 0.34701 0.52924 0.77675 1.00000
Ni6 Ni 0.50000 0.00000 0.00000 1.00000
Ni7 Ni 0.65299 0.47076 0.22325 1.00000
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