LiZr(AlH4)2
Alexandria ALEXAlex-ID: agm007196003 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_1160_spg12
Li(Zr2H5)2 ZrAl3 Li3AlH6 AlH3
2024-01-28 13:59:51.453075
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007196003).
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 agm007196003
data_agm007196003
_cell_length_a 5.27000
_cell_length_b 4.62709
_cell_length_c 4.72470
_cell_angle_alpha 98.46779
_cell_angle_beta 104.06317
_cell_angle_gamma 115.96926
_cell_volume 96.12943
_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 0.00000 0.00000 0.00000 1.00000
Zr1 Zr 0.00000 0.50000 0.50000 1.00000
Al1 Al 0.54063 0.74723 0.30238 1.00000
Al2 Al 0.45937 0.25277 0.69762 1.00000
H1 H 0.73278 0.63925 0.65474 1.00000
H2 H 0.25372 0.86308 0.32978 1.00000
H3 H 0.26722 0.36075 0.34526 1.00000
H4 H 0.69503 0.51131 0.13971 1.00000
H5 H 0.30497 0.48869 0.86029 1.00000
H6 H 0.72382 0.05984 0.15627 1.00000
H7 H 0.27618 0.94016 0.84373 1.00000
H8 H 0.74628 0.13692 0.67022 1.00000
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