GaH5(NF)2
Alexandria ALEXAlex-ID: agm005228522 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D5_35_spg12
GaH6N2F3 GaH9(NF)3 GaN
2023-05-08 01:40:17.951551
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005228522).
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 agm005228522
data_agm005228522
_cell_length_a 6.46206
_cell_length_b 6.46206
_cell_length_c 4.97951
_cell_angle_alpha 87.07907
_cell_angle_beta 87.07907
_cell_angle_gamma 54.58024
_cell_volume 169.17348
_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 0.50000 0.50000 0.50000 1.00000
Ga2 Ga 0.00000 0.00000 0.00000 1.00000
H1 H 0.10773 0.10773 0.42833 1.00000
H2 H 0.33094 0.03804 0.20222 1.00000
H3 H 0.03804 0.33094 0.20222 1.00000
H4 H 0.63355 0.63355 0.08648 1.00000
H5 H 0.71732 0.71732 0.36102 1.00000
H6 H 0.28268 0.28268 0.63898 1.00000
H7 H 0.36645 0.36645 0.91352 1.00000
H8 H 0.96196 0.66906 0.79778 1.00000
H9 H 0.66906 0.96196 0.79778 1.00000
H10 H 0.89227 0.89227 0.57167 1.00000
N1 N 0.63670 0.63670 0.28952 1.00000
N2 N 0.13749 0.13749 0.22983 1.00000
N3 N 0.86251 0.86251 0.77017 1.00000
N4 N 0.36330 0.36330 0.71048 1.00000
F1 F 0.83636 0.30950 0.75977 1.00000
F2 F 0.30950 0.83636 0.75977 1.00000
F3 F 0.69050 0.16364 0.24023 1.00000
F4 F 0.16364 0.69050 0.24023 1.00000
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