LiHSeBrF
Alexandria ALEXAlex-ID: agm002079062 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCDE_994_spg8
LiHF2 LiBr HBr Se
2021-11-09 07:45:38.846754
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002079062).
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 agm002079062
data_agm002079062
_cell_length_a 7.41714
_cell_length_b 2.72469
_cell_length_c 11.67811
_cell_angle_alpha 90.00000
_cell_angle_beta 116.76214
_cell_angle_gamma 90.00000
_cell_volume 210.72697
_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 0.56251 0.00000 0.68963 1.00000
Li2 Li 0.56251 0.50000 0.18963 1.00000
H1 H 0.43009 0.00000 0.96490 1.00000
H2 H 0.43009 0.50000 0.46490 1.00000
Se1 Se 0.30416 0.00000 0.79636 1.00000
Se2 Se 0.30416 0.50000 0.29636 1.00000
Br1 Br 0.88442 0.00000 0.89492 1.00000
Br2 Br 0.88442 0.50000 0.39492 1.00000
F1 F 0.50844 0.00000 0.07618 1.00000
F2 F 0.50844 0.50000 0.57618 1.00000
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