LiGa2H7
Alexandria ALEXAlex-ID: agm006200946 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C7_484_spg166
GaH6 LiGaH4 Ga
2023-12-31 11:38:57
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006200946).
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 agm006200946
data_agm006200946
_cell_length_a 4.75776
_cell_length_b 4.77825
_cell_length_c 6.94089
_cell_angle_alpha 109.22381
_cell_angle_beta 69.75322
_cell_angle_gamma 120.38378
_cell_volume 125.36996
_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
H1 H 0.24738 0.72579 0.17977 1.00000
H2 H 0.70373 0.98466 0.80788 1.00000
H3 H 0.35010 0.27572 0.80708 1.00000
H4 H 0.89701 0.08081 0.18066 1.00000
H5 H 0.46781 0.85885 0.49670 1.00000
H6 H 0.59694 0.43686 0.19180 1.00000
H7 H 0.05072 0.62973 0.81368 1.00000
Ga1 Ga 0.38463 0.94667 0.75919 1.00000
Ga2 Ga 0.56201 0.76439 0.23446 1.00000
Li1 Li 0.97202 0.35392 0.99692 1.00000
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