ZrAl2Ni5
Alexandria ALEXAlex-ID: agm005491477 · 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_53_spg71
Al3Ni5 Zr6Al7Ni16 ZrNi3
2023-03-18 07:51:13.222951
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005491477).
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 agm005491477
data_agm005491477
_cell_length_a 6.07272
_cell_length_b 6.07272
_cell_length_c 6.07272
_cell_angle_alpha 147.56623
_cell_angle_beta 113.98655
_cell_angle_gamma 75.49088
_cell_volume 107.76084
_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
Al1 Al 0.74705 0.24705 0.50000 1.00000
Al2 Al 0.25295 0.75295 0.50000 1.00000
Ni1 Ni 0.50000 0.00000 0.50000 1.00000
Ni2 Ni 0.82747 0.62979 0.19768 1.00000
Ni3 Ni 0.17253 0.37021 0.80232 1.00000
Ni4 Ni 0.43212 0.62979 0.80232 1.00000
Ni5 Ni 0.56788 0.37021 0.19768 1.00000
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