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LiH3Au

Alexandria ALEX

Alex-ID: agm007446679 · 空间群: P-1 (#2)

基础信息

化学式
LiH3Au
Alex-ID
agm007446679
元素数
3
位点数
10
空间群
P-1 (#2)
晶系
triclinic
体积
108.10
ų
晶胞参数 a
5.2233
Å
晶胞参数 b
4.6824
Å
晶胞参数 c
6.0719
Å
α 角
92.74
°
β 角
113.88
°
γ 角
122.16
°

组成

元素组成(原子分数)
组成信息
化学式
LiH3Au
Li
2.00 · 20.0%
H
6.00 · 60.0%
Au
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0911
eV/atom
形成能
-0.1563
eV/atom
校正后总能量
-31.3839
eV
原始总能量
-31.3839
eV

电子结构

间接带隙
1.2794
eV
直接带隙
1.6831
eV
费米能级态密度
-0.0002
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_4934_spg74

分解产物

LiH9 LiH2Au H6Au

计算时间

2024-02-08 06:52:43

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: agm007446679).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm007446679
data_agm007446679
_cell_length_a     5.22327
_cell_length_b     4.68240
_cell_length_c     6.07190
_cell_angle_alpha  92.73940
_cell_angle_beta   113.87794
_cell_angle_gamma  122.16168
_cell_volume       108.10270
_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 0.19697 0.35864 0.26222 1.00000
  Li2 Li 0.38967 0.83646 0.77131 1.00000
  H1 H 0.97209 0.46996 0.44410 1.00000
  H2 H 0.22725 0.92033 0.19970 1.00000
  H3 H 0.61438 0.72421 0.58975 1.00000
  H4 H 0.71063 0.84763 0.13786 1.00000
  H5 H 0.35861 0.27363 0.83406 1.00000
  H6 H 0.87531 0.34642 0.89582 1.00000
  Au1 Au 0.79334 0.09704 0.51697 1.00000
  Au2 Au 0.79297 0.59703 0.01682 1.00000
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