LiAc(CuH4)2
Alexandria ALEXAlex-ID: agm098445592 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_745_spg2
LiH LiH9 AcH3 AcCu4H7
2025-04-29 18:38:33
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm098445592).
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}
}
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# CIF generated by HEAS from Alexandria entry agm098445592
data_agm098445592
_cell_length_a 4.29676
_cell_length_b 5.83831
_cell_length_c 7.20078
_cell_angle_alpha 70.29861
_cell_angle_beta 114.61830
_cell_angle_gamma 127.46643
_cell_volume 129.46117
_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 0.00000 0.00000 0.50000 1.00000
Ac1 Ac 0.00000 0.00000 0.00000 1.00000
Cu1 Cu 0.24767 0.52388 0.17311 1.00000
Cu2 Cu 0.75233 0.47612 0.82689 1.00000
H1 H 0.94326 0.68164 0.39607 1.00000
H2 H 0.05674 0.31836 0.60393 1.00000
H3 H 0.31302 0.26528 0.31445 1.00000
H4 H 0.68698 0.73472 0.68555 1.00000
H5 H 0.54303 0.86881 0.21859 1.00000
H6 H 0.45697 0.13119 0.78141 1.00000
H7 H 0.18027 0.77077 0.43648 1.00000
H8 H 0.81973 0.22923 0.56352 1.00000
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