ScCd(H3Pd)2
Alexandria ALEXAlex-ID: agm007704735 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_13_spg15
Cd(HPd)2 ScH3 H4Pd CdPd
2025-05-27 04:52:21
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007704735).
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 agm007704735
data_agm007704735
_cell_length_a 6.28017
_cell_length_b 6.28017
_cell_length_c 5.15771
_cell_angle_alpha 78.44152
_cell_angle_beta 101.55848
_cell_angle_gamma 93.09476
_cell_volume 195.23571
_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
Sc1 Sc 0.15420 0.15420 0.75000 1.00000
Sc2 Sc 0.84580 0.84580 0.25000 1.00000
Cd1 Cd 0.62896 0.62896 0.75000 1.00000
Cd2 Cd 0.37104 0.37104 0.25000 1.00000
H1 H 0.59090 0.90347 0.90700 1.00000
H2 H 0.90347 0.59090 0.59300 1.00000
H3 H 0.40910 0.09653 0.09300 1.00000
H4 H 0.09653 0.40910 0.40700 1.00000
H5 H 0.88482 0.14286 0.95810 1.00000
H6 H 0.14286 0.88482 0.54190 1.00000
H7 H 0.11518 0.85714 0.04190 1.00000
H8 H 0.85714 0.11518 0.45810 1.00000
H9 H 0.45091 0.28214 0.66156 1.00000
H10 H 0.28214 0.45091 0.83844 1.00000
H11 H 0.54909 0.71786 0.33844 1.00000
H12 H 0.71786 0.54909 0.16156 1.00000
Pd1 Pd 0.88562 0.33574 0.17498 1.00000
Pd2 Pd 0.33574 0.88562 0.32502 1.00000
Pd3 Pd 0.11438 0.66426 0.82502 1.00000
Pd4 Pd 0.66426 0.11438 0.67498 1.00000
获取直接链接