YUZn17
Alexandria ALEXAlex-ID: agm005754353 · 空间群: R3m (#160)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC17_0_spg160
U2Zn17 Y2Zn17
2023-07-11 18:11:28.152228
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005754353).
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 agm005754353
data_agm005754353
_cell_length_a 6.78990
_cell_length_b 6.78990
_cell_length_c 6.78990
_cell_angle_alpha 82.75094
_cell_angle_beta 82.75094
_cell_angle_gamma 82.75095
_cell_volume 306.10859
_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 0.66354 0.66354 0.66354 1.00000
U1 U 0.33579 0.33579 0.33579 1.00000
Zn1 Zn 0.29681 0.99997 0.70332 1.00000
Zn2 Zn 0.70332 0.29681 0.99997 1.00000
Zn3 Zn 0.99997 0.70332 0.29681 1.00000
Zn4 Zn 0.29681 0.70332 0.99997 1.00000
Zn5 Zn 0.99997 0.29681 0.70332 1.00000
Zn6 Zn 0.70332 0.99997 0.29681 1.00000
Zn7 Zn 0.35172 0.83997 0.35172 1.00000
Zn8 Zn 0.35172 0.35172 0.83997 1.00000
Zn9 Zn 0.83997 0.35172 0.35172 1.00000
Zn10 Zn 0.64568 0.16320 0.64568 1.00000
Zn11 Zn 0.64568 0.64568 0.16320 1.00000
Zn12 Zn 0.16320 0.64568 0.64568 1.00000
Zn13 Zn 0.00106 0.49944 0.00106 1.00000
Zn14 Zn 0.00106 0.00106 0.49944 1.00000
Zn15 Zn 0.49944 0.00106 0.00106 1.00000
Zn16 Zn 0.90023 0.90023 0.90023 1.00000
Zn17 Zn 0.10073 0.10073 0.10073 1.00000
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