LiInH3
Alexandria ALEXAlex-ID: agm003733199 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_6180_spg12
InH2 LiH
2022-04-30 06:22:20.971690
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003733199).
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 agm003733199
data_agm003733199
_cell_length_a 5.27376
_cell_length_b 6.46073
_cell_length_c 5.29693
_cell_angle_alpha 74.20141
_cell_angle_beta 78.72231
_cell_angle_gamma 45.24013
_cell_volume 123.30884
_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 0.81686 0.99826 0.31100 1.00000
Li2 Li 0.18314 0.00174 0.68900 1.00000
In1 In 0.26412 0.42061 0.81458 1.00000
In2 In 0.73587 0.57939 0.18542 1.00000
H1 H 0.70964 0.20062 0.93490 1.00000
H2 H 0.16041 0.74283 0.59701 1.00000
H3 H 0.36380 0.19922 0.59209 1.00000
H4 H 0.29036 0.79938 0.06510 1.00000
H5 H 0.83959 0.25717 0.40299 1.00000
H6 H 0.63620 0.80078 0.40791 1.00000
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