导航

HEAS Data Platform · 材料科学计算数据库

In5(Ag6Au)2

Alexandria ALEX

Alex-ID: agm003370367 · 空间群: C2/m (#12)

基础信息

化学式
In5(Ag6Au)2
Alex-ID
agm003370367
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
376.42
ų
晶胞参数 a
7.8602
Å
晶胞参数 b
7.7898
Å
晶胞参数 c
7.1214
Å
α 角
89.20
°
β 角
90.00
°
γ 角
120.30
°

组成

元素组成(原子分数)
组成信息
化学式
In5(Ag6Au)2
In
5.00 · 26.3%
Ag
12.00 · 63.2%
Au
2.00 · 10.5%

能量与稳定性

凸包上方能量
0.0841
eV/atom
形成能
0.0070
eV/atom
校正后总能量
-54.4849
eV
原始总能量
-54.4849
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
4.6260
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C12_28_spg12

分解产物

InAg7 In2Au Ag

计算时间

2022-02-06 10:43:22.791133

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: agm003370367).

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 agm003370367
data_agm003370367
_cell_length_a     7.86021
_cell_length_b     7.78977
_cell_length_c     7.12135
_cell_angle_alpha  89.20488
_cell_angle_beta   90.00000
_cell_angle_gamma  120.29957
_cell_volume       376.42400
_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 0.24106 0.48212 0.58018 1.00000
  In2 In 0.31207 0.62414 0.02205 1.00000
  In3 In 0.00000 0.00000 0.50000 1.00000
  In4 In 0.68793 0.37586 0.97795 1.00000
  In5 In 0.75894 0.51788 0.41982 1.00000
  Ag1 Ag 0.90137 0.80274 0.10242 1.00000
  Ag2 Ag 0.02663 0.68495 0.75729 1.00000
  Ag3 Ag 0.65832 0.68495 0.75729 1.00000
  Ag4 Ag 0.17652 0.76029 0.35006 1.00000
  Ag5 Ag 0.58378 0.76029 0.35006 1.00000
  Ag6 Ag 0.44456 0.88911 0.67082 1.00000
  Ag7 Ag 0.55544 0.11089 0.32918 1.00000
  Ag8 Ag 0.82348 0.23971 0.64994 1.00000
  Ag9 Ag 0.41622 0.23971 0.64994 1.00000
  Ag10 Ag 0.97337 0.31505 0.24271 1.00000
  Ag11 Ag 0.34168 0.31505 0.24271 1.00000
  Ag12 Ag 0.09863 0.19726 0.89758 1.00000
  Au1 Au 0.69282 1.00000 0.00000 1.00000
  Au2 Au 0.30718 0.00000 1.00000 1.00000
获取直接链接