LiBeAsH
Alexandria ALEXAlex-ID: agm005180776 · 空间群: R3m (#160)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD_122_spg160
Li2BeH4 BeH2 AsH9 LiBeAs
2022-07-10 12:35:22.182857
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005180776).
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 agm005180776
data_agm005180776
_cell_length_a 3.25135
_cell_length_b 3.34077
_cell_length_c 5.71822
_cell_angle_alpha 73.68923
_cell_angle_beta 73.48315
_cell_angle_gamma 60.88159
_cell_volume 51.26393
_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 0.46081 0.67088 0.40749 1.00000
Be1 Be 0.66118 0.88358 0.79406 1.00000
As1 As 0.25724 0.46489 0.02062 1.00000
H1 H 0.74989 0.96874 0.53149 1.00000
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