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Li2Ga5Ag4

Alexandria ALEX

Alex-ID: agm005680199 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Li2Ga5Ag4
Alex-ID
agm005680199
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
191.07
ų
晶胞参数 a
4.4774
Å
晶胞参数 b
7.2028
Å
晶胞参数 c
7.2028
Å
α 角
61.96
°
β 角
71.89
°
γ 角
71.89
°

组成

元素组成（原子分数）
组成信息
化学式
Li2Ga5Ag4
Li
2.00 · 18.2%
Ga
5.00 · 45.5%
Ag
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.1096
eV/atom
形成能
-0.0624
eV/atom
校正后总能量
-31.0662
eV
原始总能量
-31.0662
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
2.6936
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_160_spg71

分解产物

Li2Ga7 Ga4Ag3 LiGaAg2

计算时间

2023-06-22 00:26:45.111369

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: agm005680199).

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 agm005680199
data_agm005680199
_cell_length_a     4.47736
_cell_length_b     7.20282
_cell_length_c     7.20282
_cell_angle_alpha  61.95807
_cell_angle_beta   71.89219
_cell_angle_gamma  71.89218
_cell_volume       191.07261
_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 0.86352 0.13648 0.13648 1.00000
  Li2 Li 0.13648 0.86352 0.86352 1.00000
  Ga1 Ga 0.74708 0.58358 0.92227 1.00000
  Ga2 Ga 0.25292 0.41642 0.07773 1.00000
  Ga3 Ga 0.74708 0.92227 0.58358 1.00000
  Ga4 Ga 0.50000 0.00000 0.00000 1.00000
  Ga5 Ga 0.25292 0.07773 0.41642 1.00000
  Ag1 Ag 0.37944 0.62056 0.62056 1.00000
  Ag2 Ag 1.00000 0.30138 0.69862 1.00000
  Ag3 Ag 0.62056 0.37944 0.37944 1.00000
  Ag4 Ag 0.00000 0.69862 0.30138 1.00000
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