KCdH6Pd
Alexandria ALEXAlex-ID: agm005097635 · 空间群: P312 (#149)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD6_14_spg149
CdH4 KH9 K2H6Pd CdPd
2022-12-15 13:39:28.220861
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005097635).
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 agm005097635
data_agm005097635
_cell_length_a 4.99512
_cell_length_b 4.99519
_cell_length_c 5.26753
_cell_angle_alpha 90.00914
_cell_angle_beta 89.99850
_cell_angle_gamma 60.00368
_cell_volume 113.82882
_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 1.00000 0.00001 0.00007 1.00000
Cd1 Cd 0.66660 0.66665 0.49992 1.00000
H1 H 0.04325 0.40760 0.28690 1.00000
H2 H 0.40757 0.04328 0.71309 1.00000
H3 H 0.54907 0.40760 0.71300 1.00000
H4 H 0.04329 0.54915 0.71301 1.00000
H5 H 0.40760 0.54910 0.28692 1.00000
H6 H 0.54909 0.04333 0.28698 1.00000
Pd1 Pd 0.33329 0.33333 0.50000 1.00000
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