Y10(SnPb)3
Alexandria ALEXAlex-ID: agm005668481 · 空间群: P-62m (#189)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B3C10_0_spg189
Y5Sn3 Y5Pb3
2023-06-19 15:21:33.887694
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005668481).
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 agm005668481
data_agm005668481
_cell_length_a 6.61262
_cell_length_b 9.01976
_cell_length_c 9.01976
_cell_angle_alpha 120.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 465.90116
_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 0.24715 0.66667 0.33333 1.00000
Y2 Y 0.24715 0.33333 0.66667 1.00000
Y3 Y 0.75285 0.33333 0.66667 1.00000
Y4 Y 0.75285 0.66667 0.33333 1.00000
Y5 Y 0.50000 0.00000 0.76228 1.00000
Y6 Y 0.50000 0.76228 1.00000 1.00000
Y7 Y 0.50000 0.23772 0.23772 1.00000
Y8 Y 0.00000 0.00000 0.23807 1.00000
Y9 Y 0.00000 0.23807 0.00000 1.00000
Y10 Y 0.00000 0.76193 0.76193 1.00000
Sn1 Sn 0.00000 0.00000 0.60560 1.00000
Sn2 Sn 0.00000 0.60560 1.00000 1.00000
Sn3 Sn 0.00000 0.39440 0.39440 1.00000
Pb1 Pb 0.50000 0.00000 0.39536 1.00000
Pb2 Pb 0.50000 0.39536 0.00000 1.00000
Pb3 Pb 0.50000 0.60464 0.60464 1.00000
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