BaMgInH6
Alexandria ALEXAlex-ID: agm095905064 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD6_14_spg149
Ba2MgH6 MgH6 In
2025-05-27 03:15:43
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm095905064).
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 agm095905064
data_agm095905064
_cell_length_a 5.08758
_cell_length_b 5.09684
_cell_length_c 5.34046
_cell_angle_alpha 87.87116
_cell_angle_beta 87.81567
_cell_angle_gamma 111.06689
_cell_volume 128.93950
_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 0.00565 0.10610 0.05965 1.00000
Mg1 Mg 0.67441 0.43647 0.55849 1.00000
In1 In 0.31445 0.79642 0.55969 1.00000
H1 H 0.03738 0.56081 0.32890 1.00000
H2 H 0.50340 0.19113 0.29694 1.00000
H3 H 0.67221 0.78826 0.40860 1.00000
H4 H 0.55256 0.07463 0.78862 1.00000
H5 H 0.91901 0.60893 0.82093 1.00000
H6 H 0.32092 0.43726 0.70816 1.00000
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