Zr5Al2Cu
Alexandria ALEXAlex-ID: agm005491463 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C5_250_spg71
Zr3Al Zr4Al3 Zr2Cu
2023-03-18 08:00:22.025070
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005491463).
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 agm005491463
data_agm005491463
_cell_length_a 7.56301
_cell_length_b 7.56301
_cell_length_c 7.56301
_cell_angle_alpha 156.87536
_cell_angle_beta 98.61164
_cell_angle_gamma 86.02111
_cell_volume 165.35952
_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 0.50000 0.00000 0.50000 1.00000
Zr2 Zr 0.40659 0.63359 0.77300 1.00000
Zr3 Zr 0.59341 0.36641 0.22700 1.00000
Zr4 Zr 0.86059 0.63359 0.22700 1.00000
Zr5 Zr 0.13941 0.36641 0.77300 1.00000
Al1 Al 0.77224 0.27224 0.50000 1.00000
Al2 Al 0.22776 0.72776 0.50000 1.00000
Cu1 Cu 0.00000 0.00000 0.00000 1.00000
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