LiCu2H7
Alexandria ALEXAlex-ID: agm006198536 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C7_1173_spg1
Li3CuH4 CuH4 Cu
2024-02-01 10:12:57
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006198536).
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 agm006198536
data_agm006198536
_cell_length_a 2.77283
_cell_length_b 2.75929
_cell_length_c 17.36466
_cell_angle_alpha 124.50146
_cell_angle_beta 73.26035
_cell_angle_gamma 119.91906
_cell_volume 94.89507
_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 0.22734 0.03131 0.21284 1.00000
H2 H 0.60801 0.08402 0.83990 1.00000
H3 H 0.88564 0.02344 0.66446 1.00000
H4 H 0.42498 0.28597 0.05242 1.00000
H5 H 0.55999 0.50975 0.42712 1.00000
H6 H 0.09955 0.26692 0.24558 1.00000
H7 H 0.56103 0.03381 0.88015 1.00000
Cu1 Cu 0.55307 0.20195 0.62103 1.00000
Cu2 Cu 0.22340 0.99412 0.46995 1.00000
Li1 Li 0.08938 0.62612 0.05473 1.00000
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