Sr2Zn12Ag5
Alexandria ALEXAlex-ID: agm005678246 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B5C12_0_spg166
Sr(ZnAg2)4 SrZn2Ag3 SrZn10Ag
2023-06-26 15:28:39.331146
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005678246).
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 agm005678246
data_agm005678246
_cell_length_a 7.07794
_cell_length_b 7.07794
_cell_length_c 7.07794
_cell_angle_alpha 83.91501
_cell_angle_beta 83.91502
_cell_angle_gamma 83.91502
_cell_volume 348.98737
_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
Sr1 Sr 0.65709 0.65709 0.65709 1.00000
Sr2 Sr 0.34291 0.34291 0.34291 1.00000
Zn1 Zn 0.29325 0.70675 0.00000 1.00000
Zn2 Zn 0.70675 1.00000 0.29325 1.00000
Zn3 Zn 1.00000 0.29325 0.70675 1.00000
Zn4 Zn 0.70675 0.29325 1.00000 1.00000
Zn5 Zn 0.29325 0.00000 0.70675 1.00000
Zn6 Zn 0.00000 0.70675 0.29325 1.00000
Zn7 Zn 0.34862 0.34862 0.83938 1.00000
Zn8 Zn 0.34862 0.83938 0.34862 1.00000
Zn9 Zn 0.83938 0.34862 0.34862 1.00000
Zn10 Zn 0.65138 0.16062 0.65138 1.00000
Zn11 Zn 0.65138 0.65138 0.16062 1.00000
Zn12 Zn 0.16062 0.65138 0.65138 1.00000
Ag1 Ag 0.00000 0.00000 0.50000 1.00000
Ag2 Ag 0.00000 0.50000 0.00000 1.00000
Ag3 Ag 0.50000 0.00000 0.00000 1.00000
Ag4 Ag 0.89630 0.89630 0.89630 1.00000
Ag5 Ag 0.10370 0.10370 0.10370 1.00000
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