Zr2AlNi5
Alexandria ALEXAlex-ID: agm005491423 · 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
AB2C5_257_spg139
ZrAlNi2 ZrNi3
2023-03-18 08:18:09.014135
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005491423).
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 agm005491423
data_agm005491423
_cell_length_a 6.38314
_cell_length_b 6.38314
_cell_length_c 6.38314
_cell_angle_alpha 138.40098
_cell_angle_beta 138.40098
_cell_angle_gamma 60.28944
_cell_volume 113.43782
_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 0.26200 0.26200 0.00000 1.00000
Zr2 Zr 0.73800 0.73800 0.00000 1.00000
Al1 Al 0.00000 0.00000 0.00000 1.00000
Ni1 Ni 0.50000 0.50000 0.00000 1.00000
Ni2 Ni 0.11382 0.61382 0.50000 1.00000
Ni3 Ni 0.61382 0.11382 0.50000 1.00000
Ni4 Ni 0.88618 0.38618 0.50000 1.00000
Ni5 Ni 0.38618 0.88618 0.50000 1.00000
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