Sm2SiAu3
Alexandria ALEXAlex-ID: agm016099343 · 空间群: Fmmm (#69)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_1816_spg12
SmSiAu SmAu2
2025-04-14 08:11:13
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm016099343).
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 agm016099343
data_agm016099343
_cell_length_a 9.13752
_cell_length_b 8.75201
_cell_length_c 5.87705
_cell_angle_alpha 74.41230
_cell_angle_beta 67.30650
_cell_angle_gamma 38.28120
_cell_volume 268.15202
_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
Sm1 Sm 0.25000 0.25000 0.25000 1.00000
Sm2 Sm 0.23871 0.76129 0.76129 1.00000
Sm3 Sm 0.75000 0.75000 0.75000 1.00000
Sm4 Sm 0.76129 0.23871 0.23871 1.00000
Si1 Si 0.66562 0.66562 0.33438 1.00000
Si2 Si 0.33438 0.33438 0.66562 1.00000
Au1 Au 0.82322 0.35116 0.64884 1.00000
Au2 Au 0.64884 0.17678 0.82322 1.00000
Au3 Au 0.17678 0.64884 0.35116 1.00000
Au4 Au 0.35116 0.82322 0.17678 1.00000
Au5 Au 0.17543 0.17543 0.82457 1.00000
Au6 Au 0.82457 0.82457 0.17543 1.00000
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