Zr2CuCl
Alexandria ALEXAlex-ID: agm002815420 · 空间群: I-42d (#122)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_7_spg122
Zr2Cu Zr7Cu10 ZrCl
2016-12-12 05:52:04
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002815420).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm002815420
data_agm002815420
_cell_length_a 5.56631
_cell_length_b 5.56631
_cell_length_c 7.37058
_cell_angle_alpha 67.81472
_cell_angle_beta 67.81472
_cell_angle_gamma 90.00000
_cell_volume 193.08037
_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
Cu1 Cu 0.00000 0.00000 0.00000 1.00000
Cu2 Cu 0.75000 0.25000 0.50000 1.00000
Zr1 Zr 0.63363 0.12500 0.25000 1.00000
Zr2 Zr 0.11637 0.62500 0.25000 1.00000
Zr3 Zr 0.37500 0.36637 0.75000 1.00000
Zr4 Zr 0.87500 0.88363 0.75000 1.00000
Cl1 Cl 0.50000 0.50000 0.00000 1.00000
Cl2 Cl 0.25000 0.75000 0.50000 1.00000
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