KCu3H4
Alexandria ALEXAlex-ID: agm007464481 · 空间群: I222 (#23)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4_1174_spg5
KCuH2 KH7 Cu
2024-02-08 04:37:09
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007464481).
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
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# CIF generated by HEAS from Alexandria entry agm007464481
data_agm007464481
_cell_length_a 5.39409
_cell_length_b 5.39409
_cell_length_c 5.39409
_cell_angle_alpha 131.14250
_cell_angle_beta 109.84621
_cell_angle_gamma 90.14721
_cell_volume 105.36677
_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 0.00000 0.00000 0.00000 1.00000
Cu1 Cu 0.34205 0.84205 0.50000 1.00000
Cu2 Cu 0.65795 0.15795 0.50000 1.00000
Cu3 Cu 0.50000 0.50000 0.00000 1.00000
H1 H 0.80099 0.45804 0.94380 1.00000
H2 H 0.51424 0.85719 0.05620 1.00000
H3 H 0.19901 0.14281 0.65705 1.00000
H4 H 0.48576 0.54196 0.34295 1.00000
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