MgGa2H7
Alexandria ALEXAlex-ID: agm006201022 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C7_596_spg1
GaH6 MgH6 Ga
2023-11-21 07:07:51
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006201022).
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 agm006201022
data_agm006201022
_cell_length_a 4.99302
_cell_length_b 7.24318
_cell_length_c 3.69830
_cell_angle_alpha 118.86518
_cell_angle_beta 67.71165
_cell_angle_gamma 106.05120
_cell_volume 107.65898
_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 0.27405 0.06647 0.45060 1.00000
H2 H 0.68557 0.85119 0.97768 1.00000
H3 H 0.37745 0.49055 0.79376 1.00000
H4 H 0.09950 0.21398 0.16227 1.00000
H5 H 0.24656 0.79076 0.65527 1.00000
H6 H 0.64971 0.14772 0.79958 1.00000
H7 H 0.80845 0.55801 0.14122 1.00000
Mg1 Mg 0.02911 0.31284 0.80258 1.00000
Ga1 Ga 0.34267 0.02189 0.95446 1.00000
Ga2 Ga 0.71932 0.60398 0.73076 1.00000
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