MnAlH4
Alexandria ALEXAlex-ID: agm007196319 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_81_spg71
MnAl2H7 Mn4H3 MnH2
2024-01-27 13:24:20.738935
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007196319).
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 agm007196319
data_agm007196319
_cell_length_a 4.89494
_cell_length_b 4.89494
_cell_length_c 4.89494
_cell_angle_alpha 59.63908
_cell_angle_beta 59.63908
_cell_angle_gamma 59.63908
_cell_volume 82.25296
_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
Mn1 Mn 0.00000 0.00000 0.00000 1.00000
Mn2 Mn 0.50000 0.50000 0.50000 1.00000
Al1 Al 0.28175 0.28175 0.28175 1.00000
Al2 Al 0.71825 0.71825 0.71825 1.00000
H1 H 0.14133 0.14133 0.14133 1.00000
H2 H 0.85878 0.64065 0.30518 1.00000
H3 H 0.85867 0.85867 0.85867 1.00000
H4 H 0.30518 0.85878 0.64065 1.00000
H5 H 0.69482 0.14122 0.35935 1.00000
H6 H 0.64065 0.30518 0.85878 1.00000
H7 H 0.35935 0.69482 0.14122 1.00000
H8 H 0.14122 0.35935 0.69482 1.00000
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