LiTh(AlH3)2
Alexandria ALEXAlex-ID: agm007454932 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_120_spg15
Li3AlH6 Th4H15 Al AlH3
2024-10-22 00:05:58.068510
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007454932).
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 agm007454932
data_agm007454932
_cell_length_a 6.06778
_cell_length_b 6.06778
_cell_length_c 5.87438
_cell_angle_alpha 77.67391
_cell_angle_beta 77.67391
_cell_angle_gamma 98.72283
_cell_volume 201.97053
_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 0.43471 0.56529 0.25000 1.00000
Li2 Li 0.56529 0.43471 0.75000 1.00000
Th1 Th 0.83992 0.16008 0.25000 1.00000
Th2 Th 0.16008 0.83992 0.75000 1.00000
Al1 Al 0.04144 0.33438 0.66512 1.00000
Al2 Al 0.66562 0.95856 0.83488 1.00000
Al3 Al 0.95856 0.66562 0.33488 1.00000
Al4 Al 0.33438 0.04144 0.16512 1.00000
H1 H 0.46383 0.89862 0.38259 1.00000
H2 H 0.10138 0.53617 0.11741 1.00000
H3 H 0.53617 0.10138 0.61741 1.00000
H4 H 0.89862 0.46383 0.88259 1.00000
H5 H 0.17391 0.17041 0.43067 1.00000
H6 H 0.82959 0.82609 0.06933 1.00000
H7 H 0.82609 0.82959 0.56933 1.00000
H8 H 0.17041 0.17391 0.93067 1.00000
H9 H 0.52944 0.30355 0.12799 1.00000
H10 H 0.69645 0.47056 0.37201 1.00000
H11 H 0.47056 0.69645 0.87201 1.00000
H12 H 0.30355 0.52944 0.62799 1.00000
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