Y5Sn4
Alexandria ALEXAlex-ID: agm031069492 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
A4B5_2_spg193
Y5Sn4
2024-11-09 08:46:55.862207
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm031069492).
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 agm031069492
data_agm031069492
_cell_length_a 8.25216
_cell_length_b 7.98866
_cell_length_c 8.36711
_cell_angle_alpha 68.04317
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 511.58151
_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 0.67945 0.94458 0.19567 1.00000
Y2 Y 0.17945 0.55542 0.80433 1.00000
Y3 Y 0.32055 0.05542 0.80433 1.00000
Y4 Y 0.82055 0.44458 0.19567 1.00000
Y5 Y 0.50000 0.50000 0.50000 1.00000
Y6 Y 0.00000 0.00000 0.50000 1.00000
Y7 Y 0.16564 0.76895 0.24289 1.00000
Y8 Y 0.66564 0.73105 0.75711 1.00000
Y9 Y 0.83436 0.23105 0.75711 1.00000
Y10 Y 0.33436 0.26895 0.24289 1.00000
Sn1 Sn 0.46624 0.67451 0.08435 1.00000
Sn2 Sn 0.96624 0.82549 0.91565 1.00000
Sn3 Sn 0.53376 0.32549 0.91565 1.00000
Sn4 Sn 0.03376 0.17451 0.08435 1.00000
Sn5 Sn 0.86319 0.63672 0.48568 1.00000
Sn6 Sn 0.36319 0.86328 0.51432 1.00000
Sn7 Sn 0.13681 0.36328 0.51432 1.00000
Sn8 Sn 0.63681 0.13672 0.48568 1.00000
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