CuSi(H4Pd)2
Alexandria ALEXAlex-ID: agm007752804 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_486_spg2
SiPd3 H4Pd SiH20 Cu
2024-02-09 00:49:41
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007752804).
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 agm007752804
data_agm007752804
_cell_length_a 5.69219
_cell_length_b 4.04638
_cell_length_c 5.70107
_cell_angle_alpha 67.94498
_cell_angle_beta 83.04778
_cell_angle_gamma 80.15565
_cell_volume 119.67792
_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
Si1 Si 0.00000 0.00000 0.50000 1.00000
H1 H 0.49026 0.22665 0.31516 1.00000
H2 H 0.08980 0.16124 0.19726 1.00000
H3 H 0.50974 0.77335 0.68484 1.00000
H4 H 0.83384 0.38303 0.47427 1.00000
H5 H 0.16616 0.61697 0.52573 1.00000
H6 H 0.74385 0.85136 0.07903 1.00000
H7 H 0.25615 0.14864 0.92097 1.00000
H8 H 0.91020 0.83876 0.80274 1.00000
Pd1 Pd 0.65809 0.79821 0.39051 1.00000
Pd2 Pd 0.34191 0.20179 0.60949 1.00000
获取直接链接