Zr3Cu2
Alexandria ALEXAlex-ID: agm005505205 · 空间群: Fdd2 (#43)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3_55_spg43
Zr2Cu Zr7Cu10
2023-03-20 05:30:51.795148
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005505205).
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 agm005505205
data_agm005505205
_cell_length_a 8.51405
_cell_length_b 7.44339
_cell_length_c 5.65664
_cell_angle_alpha 79.79974
_cell_angle_beta 59.36488
_cell_angle_gamma 40.83538
_cell_volume 187.33683
_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 0.36831 0.42562 0.74031 1.00000
Zr2 Zr 0.46576 0.74031 0.42562 1.00000
Zr3 Zr 0.82438 0.88169 0.78424 1.00000
Zr4 Zr 0.50969 0.78424 0.88169 1.00000
Zr5 Zr 0.91129 0.08871 0.08871 1.00000
Zr6 Zr 0.16129 0.33871 0.33871 1.00000
Cu1 Cu 0.35637 0.54766 0.19770 1.00000
Cu2 Cu 0.89827 0.19770 0.54766 1.00000
Cu3 Cu 0.70234 0.89363 0.35173 1.00000
Cu4 Cu 0.05230 0.35173 0.89363 1.00000
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