Li2Mn2H5
Alexandria ALEXAlex-ID: agm007313596 · 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_531_spg46
LiMnH3 Mn4H3 LiH
2024-02-08 05:03:04
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007313596).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm007313596
data_agm007313596
_cell_length_a 7.44966
_cell_length_b 7.44966
_cell_length_c 7.44966
_cell_angle_alpha 144.35579
_cell_angle_beta 143.69516
_cell_angle_gamma 51.79116
_cell_volume 141.85563
_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 0.00000 0.90773 0.90773 1.00000
Li2 Li 0.50000 0.40773 0.90773 1.00000
Li3 Li 0.29111 0.15859 0.94970 1.00000
Li4 Li 0.70889 0.65859 0.86748 1.00000
Mn1 Mn 0.09535 0.53750 0.37339 1.00000
Mn2 Mn 0.90465 0.27805 0.44215 1.00000
Mn3 Mn 0.66411 0.03750 0.44215 1.00000
Mn4 Mn 0.33589 0.77805 0.37339 1.00000
H1 H 0.62930 0.03753 0.90760 1.00000
H2 H 0.37070 0.27830 0.40823 1.00000
H3 H 0.62994 0.53753 0.40823 1.00000
H4 H 0.37006 0.77830 0.90760 1.00000
H5 H 0.82190 0.22957 0.90774 1.00000
H6 H 0.17810 0.08584 0.40767 1.00000
H7 H 0.82183 0.72957 0.40767 1.00000
H8 H 0.17817 0.58584 0.90774 1.00000
H9 H 0.69446 0.15093 0.34539 1.00000
H10 H 0.30554 0.65093 0.45647 1.00000
获取直接链接