K3Cu4H9
Alexandria ALEXAlex-ID: agm006366992 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4C9_63_spg146
KCuH2 KH7 Cu
2023-12-23 17:26:26
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006366992).
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 agm006366992
data_agm006366992
_cell_length_a 5.39577
_cell_length_b 5.39563
_cell_length_c 8.66046
_cell_angle_alpha 72.40928
_cell_angle_beta 72.40873
_cell_angle_gamma 59.00373
_cell_volume 202.68302
_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
H1 H 0.95223 0.42956 0.19041 1.00000
H2 H 0.42970 0.95223 0.19040 1.00000
H3 H 0.56876 0.56878 0.99476 1.00000
H4 H 0.94177 0.31303 0.47097 1.00000
H5 H 0.31304 0.94173 0.47097 1.00000
H6 H 0.40200 0.40210 0.29300 1.00000
H7 H 0.92128 0.39608 0.72485 1.00000
H8 H 0.39608 0.92129 0.72485 1.00000
H9 H 0.89915 0.89916 0.73951 1.00000
K1 K 0.97588 0.97587 0.03163 1.00000
K2 K 0.85001 0.85005 0.43698 1.00000
K3 K 0.39987 0.39989 0.76938 1.00000
Cu1 Cu 0.58898 0.58898 0.18122 1.00000
Cu2 Cu 0.11545 0.11545 0.62467 1.00000
Cu3 Cu 0.20740 0.20738 0.30765 1.00000
Cu4 Cu 0.71221 0.71223 0.82734 1.00000
获取直接链接