Li12H5Au3
Alexandria ALEXAlex-ID: agm001254591 · 空间群: Ia-3d (#230)
基础信息
化学式
Li12H5Au3
Alex-ID
agm001254591
元素数
3
位点数
80
空间群
Ia-3d (#230)
晶系
cubic
体积
1,093.71
ų
晶胞参数 a
11.2419
Å
晶胞参数 b
11.2419
Å
晶胞参数 c
11.2419
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°
组成
元素组成（原子分数）
组成信息
化学式
Li12H5Au3
Au
12.00 · 15.0%
H
20.00 · 25.0%
Li
48.00 · 60.0%
能量与稳定性
凸包上方能量
0.1473
eV/atom
形成能
-0.3137
eV/atom
校正后总能量
-221.0845
eV
原始总能量
-221.0845
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
27.9668
总磁矩
0.0000
μB
其他信息
原型 ID
A3B5C12_1_spg230
分解产物
Li5Au3 Li3Au LiH
计算时间
2021-07-04 05:44:09.391626
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm001254591).
文献引用
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
BibTeX
@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...
样式: Ball & Stick
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm001254591
data_agm001254591
_cell_length_a 11.24193
_cell_length_b 11.24193
_cell_length_c 11.24193
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 1093.70632
_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
Au1 Au 0.75000 0.37500 0.12500 1.00000
Au2 Au 0.87500 0.75000 0.12500 1.00000
Au3 Au 0.37500 0.75000 0.62500 1.00000
Au4 Au 0.25000 0.12500 0.37500 1.00000
Au5 Au 0.87500 0.12500 0.25000 1.00000
Au6 Au 0.37500 0.62500 0.25000 1.00000
Au7 Au 0.62500 0.37500 0.75000 1.00000
Au8 Au 0.12500 0.87500 0.75000 1.00000
Au9 Au 0.75000 0.87500 0.62500 1.00000
Au10 Au 0.62500 0.25000 0.37500 1.00000
Au11 Au 0.12500 0.25000 0.87500 1.00000
Au12 Au 0.25000 0.62500 0.87500 1.00000
H1 H 0.12500 0.37500 0.25000 1.00000
H2 H 0.00000 0.50000 0.00000 1.00000
H3 H 0.00000 0.00000 0.00000 1.00000
H4 H 0.37500 0.25000 0.12500 1.00000
H5 H 0.50000 0.00000 0.50000 1.00000
H6 H 0.50000 0.50000 0.00000 1.00000
H7 H 0.12500 0.75000 0.37500 1.00000
H8 H 0.75000 0.12500 0.87500 1.00000
H9 H 0.75000 0.62500 0.37500 1.00000
H10 H 0.37500 0.12500 0.75000 1.00000
H11 H 0.62500 0.87500 0.25000 1.00000
H12 H 0.50000 0.50000 0.50000 1.00000
H13 H 0.50000 0.00000 0.00000 1.00000
H14 H 0.00000 0.00000 0.50000 1.00000
H15 H 0.25000 0.37500 0.62500 1.00000
H16 H 0.25000 0.87500 0.12500 1.00000
H17 H 0.00000 0.50000 0.50000 1.00000
H18 H 0.87500 0.25000 0.62500 1.00000
H19 H 0.62500 0.75000 0.87500 1.00000
H20 H 0.87500 0.62500 0.75000 1.00000
Li1 Li 0.69455 0.10971 0.00875 1.00000
Li2 Li 0.31420 0.50875 0.39904 1.00000
Li3 Li 0.99125 0.39029 0.30545 1.00000
Li4 Li 0.50875 0.19455 0.10971 1.00000
Li5 Li 0.58484 0.69455 0.68580 1.00000
Li6 Li 0.99125 0.60096 0.18580 1.00000
Li7 Li 0.31420 0.80545 0.41516 1.00000
Li8 Li 0.10096 0.91516 0.10971 1.00000
Li9 Li 0.60096 0.99125 0.68580 1.00000
Li10 Li 0.69455 0.58484 0.18580 1.00000
Li11 Li 0.80545 0.49125 0.39029 1.00000
Li12 Li 0.81420 0.89904 0.00875 1.00000
Li13 Li 0.10971 0.69455 0.50875 1.00000
Li14 Li 0.39029 0.39904 0.08484 1.00000
Li15 Li 0.08484 0.89904 0.39029 1.00000
Li16 Li 0.41516 0.10971 0.60096 1.00000
Li17 Li 0.08484 0.18580 0.19455 1.00000
Li18 Li 0.49125 0.68580 0.10096 1.00000
Li19 Li 0.81420 0.91516 0.30545 1.00000
Li20 Li 0.10971 0.41516 0.10096 1.00000
Li21 Li 0.39029 0.99125 0.80545 1.00000
Li22 Li 0.60096 0.60971 0.41516 1.00000
Li23 Li 0.89904 0.81420 0.50875 1.00000
Li24 Li 0.80545 0.31420 0.91516 1.00000
Li25 Li 0.39904 0.39029 0.58484 1.00000
Li26 Li 0.10096 0.18580 0.49125 1.00000
Li27 Li 0.19455 0.68580 0.08484 1.00000
Li28 Li 0.18580 0.08484 0.69455 1.00000
Li29 Li 0.60971 0.00875 0.19455 1.00000
Li30 Li 0.89029 0.58484 0.89904 1.00000
Li31 Li 0.50875 0.31420 0.89904 1.00000
Li32 Li 0.58484 0.89029 0.39904 1.00000
Li33 Li 0.91516 0.81420 0.80545 1.00000
Li34 Li 0.91516 0.10096 0.60971 1.00000
Li35 Li 0.89029 0.30545 0.49125 1.00000
Li36 Li 0.18580 0.10096 0.99125 1.00000
Li37 Li 0.60971 0.60096 0.91516 1.00000
Li38 Li 0.39904 0.00875 0.31420 1.00000
Li39 Li 0.30545 0.41516 0.81420 1.00000
Li40 Li 0.19455 0.50875 0.60971 1.00000
Li41 Li 0.89904 0.08484 0.89029 1.00000
Li42 Li 0.68580 0.19455 0.58484 1.00000
Li43 Li 0.49125 0.80545 0.89029 1.00000
Li44 Li 0.00875 0.39904 0.81420 1.00000
Li45 Li 0.41516 0.30545 0.31420 1.00000
Li46 Li 0.00875 0.60971 0.69455 1.00000
Li47 Li 0.68580 0.49125 0.60096 1.00000
Li48 Li 0.30545 0.89029 0.99125 1.00000
