LiCa(AlH3)2
Alexandria ALEXAlex-ID: agm094100221 · 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
ABC2D6_223_spg8
CaAlH5 Li3AlH6 LiAl19 LiH
2025-06-11 20:17:26
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm094100221).
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}
}
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# CIF generated by HEAS from Alexandria entry agm094100221
data_agm094100221
_cell_length_a 5.60738
_cell_length_b 6.58111
_cell_length_c 5.76517
_cell_angle_alpha 51.85751
_cell_angle_beta 49.35191
_cell_angle_gamma 51.28381
_cell_volume 117.74251
_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 0.77891 0.86445 0.85128 1.00000
Ca1 Ca 0.24626 0.32440 0.23998 1.00000
Al1 Al 0.46510 0.47316 0.46789 1.00000
Al2 Al 0.10035 0.95650 0.07792 1.00000
H1 H 0.24970 0.21678 0.69218 1.00000
H2 H 0.21660 0.62702 0.74476 1.00000
H3 H 0.72344 0.22024 0.67914 1.00000
H4 H 0.72528 0.21972 0.22360 1.00000
H5 H 0.28272 0.01104 0.17323 1.00000
H6 H 0.74755 0.62260 0.24228 1.00000
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