LiCuH2
Alexandria ALEXAlex-ID: agm073665026 · 空间群: P6_1 (#169)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_14767_spg169
Li3CuH4 CuH4 Cu
2025-05-27 15:28:46
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm073665026).
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 agm073665026
data_agm073665026
_cell_length_a 12.64309
_cell_length_b 12.64309
_cell_length_c 2.95071
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 408.47287
_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
Li1 Li 0.59860 0.51279 0.45093 1.00000
Li2 Li 0.48721 0.08581 0.78427 1.00000
Li3 Li 0.91419 0.40140 0.11760 1.00000
Li4 Li 0.40140 0.48721 0.95093 1.00000
Li5 Li 0.51279 0.91419 0.28427 1.00000
Li6 Li 0.08581 0.59860 0.61760 1.00000
Cu1 Cu 0.22602 0.56791 0.12994 1.00000
Cu2 Cu 0.43209 0.65811 0.46328 1.00000
Cu3 Cu 0.34189 0.77398 0.79661 1.00000
Cu4 Cu 0.77398 0.43209 0.62994 1.00000
Cu5 Cu 0.56791 0.34189 0.96328 1.00000
Cu6 Cu 0.65811 0.22602 0.29661 1.00000
H1 H 0.07977 0.48223 0.09621 1.00000
H2 H 0.51777 0.59754 0.42955 1.00000
H3 H 0.40246 0.92023 0.76288 1.00000
H4 H 0.92023 0.51777 0.59621 1.00000
H5 H 0.48223 0.40246 0.92955 1.00000
H6 H 0.59754 0.07977 0.26288 1.00000
H7 H 0.29690 0.51604 0.44427 1.00000
H8 H 0.48396 0.78085 0.77760 1.00000
H9 H 0.21915 0.70310 0.11094 1.00000
H10 H 0.70310 0.48396 0.94427 1.00000
H11 H 0.51604 0.21915 0.27760 1.00000
H12 H 0.78085 0.29690 0.61094 1.00000
