LiAlH6
Alexandria ALEXAlex-ID: agm095926640 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6_3_spg12
AlH9 Li3AlH6 AlH3
2025-05-27 02:49:06
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm095926640).
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 agm095926640
data_agm095926640
_cell_length_a 2.74285
_cell_length_b 4.37627
_cell_length_c 6.14730
_cell_angle_alpha 113.43363
_cell_angle_beta 101.47429
_cell_angle_gamma 92.17231
_cell_volume 65.78566
_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 0.77185 0.40413 0.36240 1.00000
Al1 Al 0.48141 0.02499 0.75946 1.00000
H1 H 0.22429 0.00389 0.30046 1.00000
H2 H 0.94000 0.20036 0.64842 1.00000
H3 H 0.33937 0.69493 0.47991 1.00000
H4 H 0.62205 0.34020 0.03404 1.00000
H5 H 0.17081 0.01305 0.17606 1.00000
H6 H 0.00124 0.82758 0.83220 1.00000
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