Li3NiH
Alexandria ALEXAlex-ID: agm073028005 · 空间群: P6_3/mmc (#194)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_12_spg194
LiNi Li LiH
2024-10-29 01:17:00
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm073028005).
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 agm073028005
data_agm073028005
_cell_length_a 5.35181
_cell_length_b 5.35181
_cell_length_c 4.51638
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 112.02691
_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 0.16421 0.32842 0.25000 1.00000
Li2 Li 0.83579 0.67158 0.75000 1.00000
Li3 Li 0.83579 0.16421 0.75000 1.00000
Li4 Li 0.16421 0.83579 0.25000 1.00000
Li5 Li 0.67158 0.83579 0.25000 1.00000
Li6 Li 0.32842 0.16421 0.75000 1.00000
Ni1 Ni 0.33333 0.66667 0.75000 1.00000
Ni2 Ni 0.66667 0.33333 0.25000 1.00000
H1 H 0.00000 0.00000 0.00000 1.00000
H2 H 0.00000 0.00000 0.50000 1.00000
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