Y(ZnAg)4
Alexandria ALEXAlex-ID: agm003592166 · 空间群: I4/m (#87)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C4_104_spg87
Y2Zn15Ag2 Y(ZnAg)6 Y2Zn3Ag4
2022-04-06 02:31:36.313914
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003592166).
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 agm003592166
data_agm003592166
_cell_length_a 4.68828
_cell_length_b 8.49980
_cell_length_c 8.49980
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 338.71194
_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 0.00000 0.00000 1.00000
Y2 Y 0.50000 0.50000 0.50000 1.00000
Zn1 Zn 0.49995 0.88350 0.21231 1.00000
Zn2 Zn 0.49995 0.11650 0.78769 1.00000
Zn3 Zn 0.99995 0.71229 0.61649 1.00000
Zn4 Zn 0.00005 0.38351 0.71229 1.00000
Zn5 Zn 0.00005 0.61649 0.28771 1.00000
Zn6 Zn 0.50005 0.21231 0.11650 1.00000
Zn7 Zn 0.50005 0.78769 0.88350 1.00000
Zn8 Zn 0.99995 0.28771 0.38351 1.00000
Ag1 Ag 0.50006 0.41846 0.85824 1.00000
Ag2 Ag 0.00006 0.64176 0.91845 1.00000
Ag3 Ag 0.50006 0.58154 0.14176 1.00000
Ag4 Ag 0.99994 0.08155 0.64176 1.00000
Ag5 Ag 0.49994 0.85824 0.58154 1.00000
Ag6 Ag 0.99994 0.91845 0.35824 1.00000
Ag7 Ag 0.00006 0.35824 0.08155 1.00000
Ag8 Ag 0.49994 0.14176 0.41846 1.00000
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