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In3Ag2

Alexandria ALEX

Alex-ID: agm005505791 · 空间群: Fdd2 (#43)

基础信息

化学式
In3Ag2
Alex-ID
agm005505791
元素数
2
位点数
10
空间群
Fdd2 (#43)
晶系
orthorhombic
体积
231.27
ų
晶胞参数 a
9.4689
Å
晶胞参数 b
7.3006
Å
晶胞参数 c
7.0492
Å
α 角
82.56
°
β 角
49.86
°
γ 角
47.58
°

组成

元素组成(原子分数)
组成信息
化学式
In3Ag2
In
6.00 · 60.0%
Ag
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0674
eV/atom
形成能
0.0527
eV/atom
校正后总能量
-27.4958
eV
原始总能量
-27.4958
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0542
eV
费米能级态密度
2.4288
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3_502_spg43

分解产物

In2Ag5 In

计算时间

2023-03-19 16:37:25.910836

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: agm005505791).

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 agm005505791
data_agm005505791
_cell_length_a     9.46893
_cell_length_b     7.30056
_cell_length_c     7.04916
_cell_angle_alpha  82.55973
_cell_angle_beta   49.86337
_cell_angle_gamma  47.57690
_cell_volume       231.26992
_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 0.37707 0.41394 0.78956 1.00000
  In2 In 0.41944 0.78956 0.41394 1.00000
  In3 In 0.83606 0.87293 0.83056 1.00000
  In4 In 0.46044 0.83056 0.87293 1.00000
  In5 In 0.88853 0.11147 0.11147 1.00000
  In6 In 0.13853 0.36147 0.36147 1.00000
  Ag1 Ag 0.40262 0.51818 0.16685 1.00000
  Ag2 Ag 0.91235 0.16685 0.51818 1.00000
  Ag3 Ag 0.73182 0.84738 0.33765 1.00000
  Ag4 Ag 0.08315 0.33765 0.84738 1.00000
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