ZnSi2Ni3
Alexandria ALEXAlex-ID: agm005679366 · 空间群: P6/mmm (#191)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_321_spg183
Zn3SiNi2 SiNi SiNi2
2023-08-24 22:21:54.599894
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005679366).
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 agm005679366
data_agm005679366
_cell_length_a 3.72032
_cell_length_b 4.97148
_cell_length_c 4.97148
_cell_angle_alpha 120.00001
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 79.63110
_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
Zn1 Zn 0.00000 0.00000 0.00000 1.00000
Si1 Si 0.50000 0.33333 0.66667 1.00000
Si2 Si 0.50000 0.66667 0.33333 1.00000
Ni1 Ni 0.00000 0.50000 0.00000 1.00000
Ni2 Ni 0.00000 0.50000 0.50000 1.00000
Ni3 Ni 0.00000 0.00000 0.50000 1.00000
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