BaAl7H12
Alexandria ALEXAlex-ID: agm006609869 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB7C12_310_spg148
AlH3 BaAlH5 Al
2024-08-07 16:50:20.668011
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006609869).
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 agm006609869
data_agm006609869
_cell_length_a 6.21699
_cell_length_b 6.21699
_cell_length_c 6.21699
_cell_angle_alpha 92.37534
_cell_angle_beta 92.37534
_cell_angle_gamma 92.37534
_cell_volume 239.65610
_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
Ba1 Ba 0.00000 0.00000 0.00000 1.00000
Al1 Al 0.52152 0.19635 0.19612 1.00000
Al2 Al 0.80388 0.47848 0.80365 1.00000
Al3 Al 0.80365 0.80388 0.47848 1.00000
Al4 Al 0.50000 0.50000 0.50000 1.00000
Al5 Al 0.19635 0.19612 0.52152 1.00000
Al6 Al 0.19612 0.52152 0.19635 1.00000
Al7 Al 0.47848 0.80365 0.80388 1.00000
H1 H 0.70275 0.99975 0.29669 1.00000
H2 H 0.70331 0.29725 0.00025 1.00000
H3 H 0.96331 0.69068 0.69054 1.00000
H4 H 0.30946 0.03669 0.30932 1.00000
H5 H 0.00025 0.70331 0.29725 1.00000
H6 H 0.30932 0.30946 0.03669 1.00000
H7 H 0.69068 0.69054 0.96331 1.00000
H8 H 0.99975 0.29669 0.70275 1.00000
H9 H 0.69054 0.96331 0.69068 1.00000
H10 H 0.03669 0.30932 0.30946 1.00000
H11 H 0.29669 0.70275 0.99975 1.00000
H12 H 0.29725 0.00025 0.70331 1.00000
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