Li2CuH7
Alexandria ALEXAlex-ID: agm006198526 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C7_484_spg166
LiH9 CuH4 LiH
2023-12-31 13:48:43
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006198526).
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 agm006198526
data_agm006198526
_cell_length_a 4.48968
_cell_length_b 4.48869
_cell_length_c 5.98059
_cell_angle_alpha 112.10343
_cell_angle_beta 67.91238
_cell_angle_gamma 120.02226
_cell_volume 93.99982
_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 0.06950 0.72046 0.16852 1.00000
H2 H 0.87730 0.99141 0.82474 1.00000
H3 H 0.33769 0.45192 0.82507 1.00000
H4 H 0.06920 0.25972 0.16888 1.00000
H5 H 0.47271 0.85532 0.49695 1.00000
H6 H 0.60882 0.25961 0.16856 1.00000
H7 H 0.87746 0.45151 0.82470 1.00000
Cu1 Cu 0.97330 0.35571 0.99688 1.00000
Li1 Li 0.36794 0.96117 0.81307 1.00000
Li2 Li 0.57848 0.75056 0.18081 1.00000
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