LiU(CuH3)2
Alexandria ALEXAlex-ID: agm007463757 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_120_spg15
U4H15 Li3CuH4 Cu CuH4
2024-02-08 06:10:53
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007463757).
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 agm007463757
data_agm007463757
_cell_length_a 5.83472
_cell_length_b 5.83472
_cell_length_c 5.44190
_cell_angle_alpha 77.69515
_cell_angle_beta 77.69515
_cell_angle_gamma 98.57815
_cell_volume 173.13666
_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 0.57020 0.42980 0.75000 1.00000
Li2 Li 0.42980 0.57020 0.25000 1.00000
U1 U 0.17004 0.82996 0.75000 1.00000
U2 U 0.82996 0.17004 0.25000 1.00000
Cu1 Cu 0.94438 0.67617 0.32589 1.00000
Cu2 Cu 0.32383 0.05562 0.17411 1.00000
Cu3 Cu 0.05562 0.32383 0.67411 1.00000
Cu4 Cu 0.67617 0.94438 0.82589 1.00000
H1 H 0.53220 0.10059 0.62813 1.00000
H2 H 0.89941 0.46780 0.87187 1.00000
H3 H 0.46780 0.89941 0.37187 1.00000
H4 H 0.10059 0.53220 0.12813 1.00000
H5 H 0.85088 0.83463 0.55576 1.00000
H6 H 0.16537 0.14912 0.94424 1.00000
H7 H 0.14912 0.16537 0.44424 1.00000
H8 H 0.83463 0.85088 0.05576 1.00000
H9 H 0.45945 0.69990 0.89314 1.00000
H10 H 0.30010 0.54055 0.60686 1.00000
H11 H 0.54055 0.30010 0.10686 1.00000
H12 H 0.69990 0.45945 0.39314 1.00000
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