BaLi2H8Au
Alexandria ALEXAlex-ID: agm007429447 · 空间群: Pmmm (#47)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_620_spg2
LiH9 BaLiH3 Ba2(H2Au)3 LiH
2025-06-13 15:01:24
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007429447).
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 agm007429447
data_agm007429447
_cell_length_a 5.33114
_cell_length_b 4.72432
_cell_length_c 5.43541
_cell_angle_alpha 90.00000
_cell_angle_beta 90.25478
_cell_angle_gamma 90.00000
_cell_volume 136.89490
_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
Ba1 Ba 0.50000 0.00000 0.50000 1.00000
Li1 Li 0.26033 0.50000 0.99931 1.00000
Li2 Li 0.73967 0.50000 0.00069 1.00000
H1 H 0.58109 0.00000 0.00022 1.00000
H2 H 0.00173 0.25289 0.22265 1.00000
H3 H 0.99827 0.25289 0.77735 1.00000
H4 H 0.41891 0.00000 0.99978 1.00000
H5 H 0.99827 0.74711 0.77735 1.00000
H6 H 0.00173 0.74711 0.22265 1.00000
H7 H 0.49929 0.50000 0.75200 1.00000
H8 H 0.50071 0.50000 0.24800 1.00000
Au1 Au 0.00000 0.00000 0.00000 1.00000
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