Li2Mo2H5
Alexandria ALEXAlex-ID: agm007133608 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_129_spg46
Li4MoH8 MoH Mo
2024-01-27 18:16:18.189896
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007133608).
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 agm007133608
data_agm007133608
_cell_length_a 7.45006
_cell_length_b 7.45006
_cell_length_c 7.45006
_cell_angle_alpha 144.41355
_cell_angle_beta 143.21990
_cell_angle_gamma 52.10780
_cell_volume 143.25377
_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
Li1 Li 0.50000 0.00000 0.50000 1.00000
Li2 Li 0.00000 0.50000 0.50000 1.00000
Li3 Li 0.71010 0.25000 0.46010 1.00000
Li4 Li 0.28990 0.75000 0.53990 1.00000
Mo1 Mo 0.67617 0.65294 0.02322 1.00000
Mo2 Mo 0.32383 0.34706 0.97678 1.00000
Mo3 Mo 0.12972 0.15294 0.97678 1.00000
Mo4 Mo 0.87028 0.84706 0.02322 1.00000
H1 H 0.17655 0.67655 0.00000 1.00000
H2 H 0.82345 0.82345 0.50000 1.00000
H3 H 0.17655 0.17655 0.50000 1.00000
H4 H 0.82345 0.32345 0.00000 1.00000
H5 H 0.48139 0.12842 0.35296 1.00000
H6 H 0.51861 0.87158 0.64704 1.00000
H7 H 0.27546 0.62842 0.64704 1.00000
H8 H 0.72454 0.37158 0.35296 1.00000
H9 H 0.00000 0.50000 0.00000 1.00000
H10 H 0.00000 0.00000 0.50000 1.00000
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