Li3AsH
Alexandria ALEXAlex-ID: agm003704841 · 空间群: Ima2 (#46)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_202_spg46
AsH9 Li3As LiH
2022-04-30 05:20:06.761444
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003704841).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm003704841
data_agm003704841
_cell_length_a 5.78708
_cell_length_b 5.78708
_cell_length_c 5.79793
_cell_angle_alpha 87.56776
_cell_angle_beta 120.88013
_cell_angle_gamma 121.89149
_cell_volume 134.34300
_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 0.01021 0.26343 0.74413 1.00000
Li2 Li 0.01018 0.76644 0.24639 1.00000
Li3 Li 0.52004 0.76378 0.75361 1.00000
Li4 Li 0.01067 0.26060 0.24936 1.00000
Li5 Li 0.51931 0.26608 0.25587 1.00000
Li6 Li 0.01124 0.76131 0.75064 1.00000
As1 As 0.55573 0.77756 0.27844 1.00000
As2 As 0.49912 0.27729 0.72156 1.00000
H1 H 0.52322 0.09006 0.93320 1.00000
H2 H 0.15686 0.59002 0.06680 1.00000
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