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Li4In5Ag2

Alexandria ALEX

Alex-ID: agm005642452 · 空间群: C2/m (#12)

基础信息

化学式
Li4In5Ag2
Alex-ID
agm005642452
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
220.97
ų
晶胞参数 a
5.0036
Å
晶胞参数 b
5.2996
Å
晶胞参数 c
8.7784
Å
α 角
97.64
°
β 角
106.56
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Li4In5Ag2
Li
4.00 · 36.4%
In
5.00 · 45.5%
Ag
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.0442
eV/atom
形成能
-0.1794
eV/atom
校正后总能量
-29.1793
eV
原始总能量
-29.1793
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
3.2473
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_218_spg12

分解产物

LiIn LiInAg2 In

计算时间

2023-06-22 01:49:35.001284

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: agm005642452).

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 agm005642452
data_agm005642452
_cell_length_a     5.00356
_cell_length_b     5.29960
_cell_length_c     8.77845
_cell_angle_alpha  97.63797
_cell_angle_beta   106.55831
_cell_angle_gamma  89.99998
_cell_volume       220.96824
_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 0.32695 0.88869 0.65389 1.00000
  Li2 Li 0.94989 0.71220 0.89978 1.00000
  Li3 Li 0.67305 0.11131 0.34611 1.00000
  Li4 Li 0.05011 0.28780 0.10022 1.00000
  In1 In 0.76108 0.66178 0.52216 1.00000
  In2 In 0.23892 0.33822 0.47784 1.00000
  In3 In 0.87090 0.18169 0.74181 1.00000
  In4 In 0.50000 0.00000 0.00000 1.00000
  In5 In 0.12910 0.81831 0.25819 1.00000
  Ag1 Ag 0.41397 0.46070 0.82794 1.00000
  Ag2 Ag 0.58603 0.53930 0.17206 1.00000
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