Zr(ZnCu2)2
Alexandria ALEXAlex-ID: agm040449955 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_31_spg87
Zr6Zn16Cu7 ZrZnCu2 Cu
2025-04-18 00:49:54
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040449955).
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 agm040449955
data_agm040449955
_cell_length_a 5.11129
_cell_length_b 5.11129
_cell_length_c 5.11129
_cell_angle_alpha 103.24073
_cell_angle_beta 103.24073
_cell_angle_gamma 122.81404
_cell_volume 98.53919
_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
Zr1 Zr 0.00000 0.00000 0.00000 1.00000
Zn1 Zn 0.75000 0.25000 0.50000 1.00000
Zn2 Zn 0.25000 0.75000 0.50000 1.00000
Cu1 Cu 0.69216 0.69216 0.38431 1.00000
Cu2 Cu 0.30784 0.30784 0.61569 1.00000
Cu3 Cu 0.30784 0.69216 0.00000 1.00000
Cu4 Cu 0.69216 0.30784 0.00000 1.00000
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