导航

HEAS Data Platform · 材料科学计算数据库

Li12Ge3H5

Alexandria ALEX

Alex-ID: agm001817600 · 空间群: Ia-3d (#230)

Alexandria Database API

基础信息

化学式
Li12Ge3H5
Alex-ID
agm001817600
元素数
3
位点数
80
空间群
Ia-3d (#230)
晶系
cubic
体积
1,087.73
ų
晶胞参数 a
11.2214
Å
晶胞参数 b
11.2214
Å
晶胞参数 c
11.2214
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
Li12Ge3H5
Ge
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
0.2086
eV/atom
形成能
-0.2074
eV/atom
校正后总能量
-228.6547
eV
原始总能量
-228.6547
eV

电子结构

间接带隙
0.0055
eV
直接带隙
0.0134
eV
费米能级态密度
25.3118
总磁矩
0.0002
μB

其他信息

原型 ID

A3B5C12_39_spg230

分解产物

Li5Ge2 Li2Ge LiH

计算时间

2021-07-23 20:41:33.279812

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: agm001817600).

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 agm001817600
data_agm001817600
_cell_length_a     11.22142
_cell_length_b     11.22142
_cell_length_c     11.22142
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1087.73219
_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
  Ge1 Ge 0.75000 0.37500 0.12500 1.00000
  Ge2 Ge 0.87500 0.75000 0.12500 1.00000
  Ge3 Ge 0.37500 0.75000 0.62500 1.00000
  Ge4 Ge 0.25000 0.12500 0.37500 1.00000
  Ge5 Ge 0.87500 0.12500 0.25000 1.00000
  Ge6 Ge 0.37500 0.62500 0.25000 1.00000
  Ge7 Ge 0.62500 0.37500 0.75000 1.00000
  Ge8 Ge 0.12500 0.87500 0.75000 1.00000
  Ge9 Ge 0.75000 0.87500 0.62500 1.00000
  Ge10 Ge 0.62500 0.25000 0.37500 1.00000
  Ge11 Ge 0.12500 0.25000 0.87500 1.00000
  Ge12 Ge 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 0.69777 0.10623 0.00945 1.00000
  Li2 Li 0.31167 0.50945 0.40321 1.00000
  Li3 Li 0.99055 0.39377 0.30223 1.00000
  Li4 Li 0.50945 0.19777 0.10623 1.00000
  Li5 Li 0.59154 0.69777 0.68833 1.00000
  Li6 Li 0.99055 0.59679 0.18833 1.00000
  Li7 Li 0.31167 0.80223 0.40846 1.00000
  Li8 Li 0.09679 0.90846 0.10623 1.00000
  Li9 Li 0.59679 0.99055 0.68833 1.00000
  Li10 Li 0.69777 0.59154 0.18833 1.00000
  Li11 Li 0.80223 0.49055 0.39377 1.00000
  Li12 Li 0.81167 0.90321 0.00945 1.00000
  Li13 Li 0.10623 0.69777 0.50945 1.00000
  Li14 Li 0.39377 0.40321 0.09154 1.00000
  Li15 Li 0.09154 0.90321 0.39377 1.00000
  Li16 Li 0.40846 0.10623 0.59679 1.00000
  Li17 Li 0.09154 0.18833 0.19777 1.00000
  Li18 Li 0.49055 0.68833 0.09679 1.00000
  Li19 Li 0.81167 0.90846 0.30223 1.00000
  Li20 Li 0.10623 0.40846 0.09679 1.00000
  Li21 Li 0.39377 0.99055 0.80223 1.00000
  Li22 Li 0.59679 0.60623 0.40846 1.00000
  Li23 Li 0.90321 0.81167 0.50945 1.00000
  Li24 Li 0.80223 0.31167 0.90846 1.00000
  Li25 Li 0.40321 0.39377 0.59154 1.00000
  Li26 Li 0.09679 0.18833 0.49055 1.00000
  Li27 Li 0.19777 0.68833 0.09154 1.00000
  Li28 Li 0.18833 0.09154 0.69777 1.00000
  Li29 Li 0.60623 0.00945 0.19777 1.00000
  Li30 Li 0.89377 0.59154 0.90321 1.00000
  Li31 Li 0.50945 0.31167 0.90321 1.00000
  Li32 Li 0.59154 0.89377 0.40321 1.00000
  Li33 Li 0.90846 0.81167 0.80223 1.00000
  Li34 Li 0.90846 0.09679 0.60623 1.00000
  Li35 Li 0.89377 0.30223 0.49055 1.00000
  Li36 Li 0.18833 0.09679 0.99055 1.00000
  Li37 Li 0.60623 0.59679 0.90846 1.00000
  Li38 Li 0.40321 0.00945 0.31167 1.00000
  Li39 Li 0.30223 0.40846 0.81167 1.00000
  Li40 Li 0.19777 0.50945 0.60623 1.00000
  Li41 Li 0.90321 0.09154 0.89377 1.00000
  Li42 Li 0.68833 0.19777 0.59154 1.00000
  Li43 Li 0.49055 0.80223 0.89377 1.00000
  Li44 Li 0.00945 0.40321 0.81167 1.00000
  Li45 Li 0.40846 0.30223 0.31167 1.00000
  Li46 Li 0.00945 0.60623 0.69777 1.00000
  Li47 Li 0.68833 0.49055 0.59679 1.00000
  Li48 Li 0.30223 0.89377 0.99055 1.00000
获取直接链接