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InAg4

Alexandria ALEX

Alex-ID: agm005408080 · 空间群: I4/mmm (#139)

基础信息

化学式
InAg4
Alex-ID
agm005408080
元素数
2
位点数
5
空间群
I4/mmm (#139)
晶系
tetragonal
体积
106.66
ų
晶胞参数 a
7.4597
Å
晶胞参数 b
7.4597
Å
晶胞参数 c
7.4597
Å
α 角
149.50
°
β 角
149.50
°
γ 角
43.68
°

组成

元素组成(原子分数)
组成信息
化学式
InAg4
In
1.00 · 20.0%
Ag
4.00 · 80.0%

能量与稳定性

凸包上方能量
0.1836
eV/atom
形成能
0.1589
eV/atom
校正后总能量
-13.3800
eV
原始总能量
-13.3800
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
1.3805
总磁矩
0.0000
μB

其他信息

原型 ID

AB4_261_spg139

分解产物

InAg7 In2Ag5

计算时间

2023-03-17 09:06:36.375633

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: agm005408080).

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 agm005408080
data_agm005408080
_cell_length_a     7.45970
_cell_length_b     7.45970
_cell_length_c     7.45970
_cell_angle_alpha  149.49574
_cell_angle_beta   149.49574
_cell_angle_gamma  43.68211
_cell_volume       106.66154
_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 0.00000 1.00000
  Ag1 Ag 0.75000 0.25000 0.50000 1.00000
  Ag2 Ag 0.25000 0.75000 0.50000 1.00000
  Ag3 Ag 0.59897 0.59897 0.00000 1.00000
  Ag4 Ag 0.40103 0.40103 0.00000 1.00000
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