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InGa3Ag8

Alexandria ALEX

Alex-ID: agm005997970 · 空间群: P-31m (#162)

Alexandria Database API

基础信息

化学式
InGa3Ag8
Alex-ID
agm005997970
元素数
3
位点数
12
空间群
P-31m (#162)
晶系
trigonal
体积
253.21
ų
晶胞参数 a
7.3976
Å
晶胞参数 b
7.3976
Å
晶胞参数 c
5.3429
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
InGa3Ag8
In
1.00 · 8.3%
Ga
3.00 · 25.0%
Ag
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2401
eV/atom
形成能
0.1993
eV/atom
校正后总能量
-32.2759
eV
原始总能量
-32.2759
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0089
eV
费米能级态密度
6.4863
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C8_292_spg162

分解产物

In2Ag5 Ga4Ag3 InAg7

计算时间

2023-09-08 01:52:36.164080

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: agm005997970).

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 agm005997970
data_agm005997970
_cell_length_a     7.39757
_cell_length_b     7.39755
_cell_length_c     5.34292
_cell_angle_alpha  89.99997
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99992
_cell_volume       253.21330
_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
  In1 In 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.33333 0.66667 0.00000 1.00000
  Ga2 Ga 0.66667 0.33333 1.00000 1.00000
  Ga3 Ga 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.33909 0.33909 0.79447 1.00000
  Ag2 Ag 0.66091 1.00000 0.79447 1.00000
  Ag3 Ag 0.00000 0.66091 0.79447 1.00000
  Ag4 Ag 0.66091 0.66091 0.20553 1.00000
  Ag5 Ag 0.33909 0.00000 0.20553 1.00000
  Ag6 Ag 1.00000 0.33909 0.20553 1.00000
  Ag7 Ag 0.33333 0.66667 0.50000 1.00000
  Ag8 Ag 0.66667 0.33333 0.50000 1.00000
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