Cu2SiPd3
Alexandria ALEXAlex-ID: agm005707828 · 空间群: Cmmm (#65)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_2157_spg65
SiPd3 Cu
2023-08-29 22:16:34.285907
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005707828).
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}
}
晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005707828
data_agm005707828
_cell_length_a 4.06503
_cell_length_b 6.49605
_cell_length_c 6.57766
_cell_angle_alpha 90.00444
_cell_angle_beta 90.01418
_cell_angle_gamma 71.76687
_cell_volume 164.97288
_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
Cu1 Cu 0.00000 0.00000 0.00000 1.00000
Cu2 Cu 0.00000 0.00000 0.50000 1.00000
Cu3 Cu 0.33066 0.33868 0.50000 1.00000
Cu4 Cu 0.66934 0.66132 0.50000 1.00000
Si1 Si 0.34721 0.30558 1.00000 1.00000
Si2 Si 0.65279 0.69442 0.00000 1.00000
Pd1 Pd 0.82866 0.34313 0.77463 1.00000
Pd2 Pd 0.49991 1.00000 0.24958 1.00000
Pd3 Pd 0.17134 0.65687 0.22537 1.00000
Pd4 Pd 0.82821 0.34313 0.22537 1.00000
Pd5 Pd 0.17179 0.65687 0.77463 1.00000
Pd6 Pd 0.50009 0.00000 0.75042 1.00000
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