MgAlH8
Alexandria ALEXAlex-ID: agm094753073 · 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
ABC8_448_spg1
MgH6 AlH3 MgH2
2025-05-28 04:06:01
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm094753073).
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 agm094753073
data_agm094753073
_cell_length_a 5.71776
_cell_length_b 5.19835
_cell_length_c 7.25564
_cell_angle_alpha 79.31257
_cell_angle_beta 87.28159
_cell_angle_gamma 76.27608
_cell_volume 205.86613
_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 0.98344 0.80457 0.98606 1.00000
Mg2 Mg 0.25942 0.59049 0.43043 1.00000
Al1 Al 0.20497 0.97062 0.65292 1.00000
Al2 Al 0.55462 0.40383 0.05452 1.00000
H1 H 0.04595 0.70239 0.23359 1.00000
H2 H 0.27842 0.95389 0.87743 1.00000
H3 H 0.51004 0.41150 0.28054 1.00000
H4 H 0.72129 0.61781 0.97712 1.00000
H5 H 0.14998 0.30585 0.58552 1.00000
H6 H 0.92446 0.93446 0.72593 1.00000
H7 H 0.29106 0.46880 0.95532 1.00000
H8 H 0.71974 0.11231 0.02804 1.00000
H9 H 0.96219 0.15229 0.29206 1.00000
H10 H 0.77603 0.79450 0.42189 1.00000
H11 H 0.37569 0.98463 0.25684 1.00000
H12 H 0.57782 0.42038 0.66283 1.00000
H13 H 0.66772 0.81435 0.48715 1.00000
H14 H 0.95749 0.30118 0.27912 1.00000
H15 H 0.66196 0.28329 0.65943 1.00000
H16 H 0.37769 0.97286 0.15326 1.00000
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