Sn3Pb3Au8
Alexandria ALEXAlex-ID: agm005686793 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B3C8_0_spg71
SnPbAu2 PbAu2 SnAu
2023-06-29 11:48:13.586795
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005686793).
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 agm005686793
data_agm005686793
_cell_length_a 4.57589
_cell_length_b 8.77949
_cell_length_c 9.47671
_cell_angle_alpha 66.81609
_cell_angle_beta 76.02915
_cell_angle_gamma 74.89426
_cell_volume 333.72036
_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
Sn1 Sn 0.00000 0.50000 0.50000 1.00000
Sn2 Sn 0.67563 0.65864 0.99010 1.00000
Sn3 Sn 0.32437 0.34136 0.00990 1.00000
Pb1 Pb 0.29718 0.78321 0.62243 1.00000
Pb2 Pb 0.70282 0.21679 0.37757 1.00000
Pb3 Pb 0.00000 0.00000 0.00000 1.00000
Au1 Au 0.12435 0.14461 0.60669 1.00000
Au2 Au 0.87565 0.85539 0.39331 1.00000
Au3 Au 0.86920 0.43080 0.83081 1.00000
Au4 Au 0.13080 0.56920 0.16920 1.00000
Au5 Au 0.51196 0.66410 0.31198 1.00000
Au6 Au 0.48804 0.33590 0.68802 1.00000
Au7 Au 0.37460 0.02626 0.22454 1.00000
Au8 Au 0.62540 0.97374 0.77546 1.00000
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