GaH3
Alexandria ALEXAlex-ID: agm070967904 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3_6399_spg8
GaH6 Ga
2025-06-13 13:13:40
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm070967904).
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 agm070967904
data_agm070967904
_cell_length_a 7.78918
_cell_length_b 7.78918
_cell_length_c 6.19216
_cell_angle_alpha 74.07889
_cell_angle_beta 105.92111
_cell_angle_gamma 45.08110
_cell_volume 185.82380
_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
Ga1 Ga 0.99640 0.00360 0.33092 1.00000
Ga2 Ga 0.77951 0.22049 0.56630 1.00000
Ga3 Ga 0.12615 0.68768 0.11585 1.00000
Ga4 Ga 0.31232 0.87385 0.11585 1.00000
H1 H 0.44108 0.35626 0.79580 1.00000
H2 H 0.63732 0.82719 0.10371 1.00000
H3 H 0.19688 0.24704 0.10165 1.00000
H4 H 0.55329 0.65803 0.83577 1.00000
H5 H 0.19019 0.22094 0.55565 1.00000
H6 H 0.78513 0.71205 0.54340 1.00000
H7 H 0.64374 0.55892 0.79580 1.00000
H8 H 0.17281 0.36268 0.10371 1.00000
H9 H 0.75296 0.80312 0.10165 1.00000
H10 H 0.34197 0.44671 0.83577 1.00000
H11 H 0.28795 0.21487 0.54340 1.00000
H12 H 0.77906 0.80981 0.55565 1.00000
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