LiV(H3Au)2
Alexandria ALEXAlex-ID: agm007706574 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_360_spg15
LiH2Au VH2 LiAu3 H6Au
2024-02-08 05:48:36
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007706574).
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 agm007706574
data_agm007706574
_cell_length_a 5.84338
_cell_length_b 5.84338
_cell_length_c 5.63565
_cell_angle_alpha 95.42507
_cell_angle_beta 95.42507
_cell_angle_gamma 71.41280
_cell_volume 181.15233
_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 0.39689 0.60311 0.75000 1.00000
Li2 Li 0.60311 0.39689 0.25000 1.00000
V1 V 0.83336 0.16664 0.75000 1.00000
V2 V 0.16664 0.83336 0.25000 1.00000
H1 H 0.56924 0.13496 0.86776 1.00000
H2 H 0.86504 0.43076 0.63224 1.00000
H3 H 0.43076 0.86504 0.13224 1.00000
H4 H 0.13496 0.56924 0.36776 1.00000
H5 H 0.06825 0.12734 0.48303 1.00000
H6 H 0.87266 0.93175 0.01697 1.00000
H7 H 0.93175 0.87266 0.51697 1.00000
H8 H 0.12734 0.06825 0.98303 1.00000
H9 H 0.67258 0.39397 0.93220 1.00000
H10 H 0.60603 0.32742 0.56780 1.00000
H11 H 0.32742 0.60603 0.06780 1.00000
H12 H 0.39397 0.67258 0.43220 1.00000
Au1 Au 0.10101 0.33215 0.17186 1.00000
Au2 Au 0.66785 0.89899 0.32814 1.00000
Au3 Au 0.89899 0.66785 0.82814 1.00000
Au4 Au 0.33215 0.10101 0.67186 1.00000
获取直接链接