MgAlH4
Alexandria ALEXAlex-ID: agm007264031 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_311_spg15
AlH3 Al MgH2
2024-10-21 20:05:41.976455
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007264031).
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 agm007264031
data_agm007264031
_cell_length_a 6.01852
_cell_length_b 4.15878
_cell_length_c 4.73138
_cell_angle_alpha 90.03918
_cell_angle_beta 93.73050
_cell_angle_gamma 110.30973
_cell_volume 110.79288
_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
Mg1 Mg 0.50032 0.74504 0.25108 1.00000
Mg2 Mg 0.49968 0.25496 0.74892 1.00000
Al1 Al 0.00000 0.50000 0.50000 1.00000
Al2 Al 0.00000 0.00000 0.00000 1.00000
H1 H 0.85481 0.18280 0.74229 1.00000
H2 H 0.14522 0.82849 0.75754 1.00000
H3 H 0.26215 0.34842 0.01126 1.00000
H4 H 0.14519 0.81720 0.25771 1.00000
H5 H 0.85478 0.17151 0.24246 1.00000
H6 H 0.73785 0.65158 0.98874 1.00000
H7 H 0.73659 0.58091 0.48755 1.00000
H8 H 0.26341 0.41909 0.51245 1.00000
获取直接链接