Y2Zn3Si2
Alexandria ALEXAlex-ID: agm003306705 · 空间群: Cmmm (#65)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C3_6_spg65
YZnSi YZn3Si
2022-02-03 22:57:23.223350
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003306705).
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 agm003306705
data_agm003306705
_cell_length_a 4.03873
_cell_length_b 3.72908
_cell_length_c 9.57352
_cell_angle_alpha 101.23072
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 141.42359
_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
Y1 Y 0.00000 0.83523 0.67045 1.00000
Y2 Y 0.00000 0.16477 0.32955 1.00000
Zn1 Zn 0.50000 0.56802 0.13604 1.00000
Zn2 Zn 0.50000 0.43198 0.86396 1.00000
Zn3 Zn 0.00000 0.00000 0.00000 1.00000
Si1 Si 0.50000 0.71057 0.42115 1.00000
Si2 Si 0.50000 0.28943 0.57885 1.00000
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