Li2(GaAg)5

Alexandria ALEX

Alex-ID: agm005651646 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Li2(GaAg)5

Alex-ID

agm005651646

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

206.83

Å³

晶胞参数 a

4.6883

晶胞参数 b

5.1116

晶胞参数 c

10.0599

α 角

77.83

β 角

76.53

γ 角

62.70

组成

元素组成（原子分数）

组成信息

化学式

Li2(GaAg)5

2.00 · 16.7%

5.00 · 41.7%

能量与稳定性

凸包上方能量

0.0415

eV/atom

形成能

-0.1228

eV/atom

校正后总能量

-34.7036

原始总能量

-34.7036

电子结构

间接带隙

0.0000

直接带隙

0.0992

费米能级态密度

3.0420

总磁矩

0.0000

μB

其他信息

原型 ID

A2B5C5_47_spg12

分解产物

Li2Ga7 Ga4Ag3 LiGaAg2

计算时间

2023-06-19 02:26:17.964171

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: agm005651646).

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 agm005651646
data_agm005651646
_cell_length_a     4.68828
_cell_length_b     5.11162
_cell_length_c     10.05991
_cell_angle_alpha  77.83209
_cell_angle_beta   76.52516
_cell_angle_gamma  62.70379
_cell_volume       206.82846
_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 0.91946 0.40544 0.75565 1.00000
  Li2 Li 0.08054 0.59456 0.24435 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.32614 0.37636 0.97137 1.00000
  Ga3 Ga 0.41196 0.94295 0.23314 1.00000
  Ga4 Ga 0.58804 0.05705 0.76686 1.00000
  Ga5 Ga 0.67386 0.62364 0.02863 1.00000
  Ag1 Ag 0.83329 0.80779 0.52563 1.00000
  Ag2 Ag 0.24609 0.77971 0.72812 1.00000
  Ag3 Ag 0.75391 0.22029 0.27188 1.00000
  Ag4 Ag 0.16671 0.19221 0.47437 1.00000
  Ag5 Ag 0.00000 0.00000 0.00000 1.00000

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