MgAlH3
Alexandria ALEXAlex-ID: agm006705657 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_35_spg148
AlH3 Al MgH2
2024-01-28 23:39:59.678711
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006705657).
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 agm006705657
data_agm006705657
_cell_length_a 5.04157
_cell_length_b 5.10591
_cell_length_c 6.27931
_cell_angle_alpha 94.28998
_cell_angle_beta 89.21810
_cell_angle_gamma 60.67349
_cell_volume 140.29542
_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 0.19141 0.80781 0.22787 1.00000
Mg2 Mg 0.80859 0.19219 0.77213 1.00000
Al1 Al 0.80716 0.47378 0.23919 1.00000
Al2 Al 0.19284 0.52622 0.76081 1.00000
H1 H 0.02551 0.22675 0.02336 1.00000
H2 H 0.97449 0.77325 0.97664 1.00000
H3 H 0.89987 0.49013 0.67600 1.00000
H4 H 0.10013 0.50987 0.32400 1.00000
H5 H 0.87496 0.16919 0.37307 1.00000
H6 H 0.12504 0.83081 0.62693 1.00000
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