K5H5Pd
Alexandria ALEXAlex-ID: agm003673336 · 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
AB5C5_45_spg12
K2H2Pd KH
2022-04-09 12:51:06.209244
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003673336).
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 agm003673336
data_agm003673336
_cell_length_a 4.01370
_cell_length_b 7.31646
_cell_length_c 9.42993
_cell_angle_alpha 111.26647
_cell_angle_beta 90.00000
_cell_angle_gamma 105.91984
_cell_volume 246.63124
_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
K1 K 0.67348 0.34696 0.29346 1.00000
K2 K 0.62346 0.24692 0.85576 1.00000
K3 K 0.00000 0.00000 0.50000 1.00000
K4 K 0.37654 0.75308 0.14424 1.00000
K5 K 0.32652 0.65304 0.70654 1.00000
H1 H 0.02385 0.04770 0.19424 1.00000
H2 H 0.64663 0.29325 0.57283 1.00000
H3 H 0.50000 0.00000 0.00000 1.00000
H4 H 0.35337 0.70675 0.42717 1.00000
H5 H 0.97615 0.95230 0.80576 1.00000
Pd1 Pd 0.00000 0.00000 0.00000 1.00000
获取直接链接