Ag12SnAu2

Alexandria ALEX

Alex-ID: agm005778980 · 空间群: P4/nbm (#125)

Alexandria Database API

基础信息

化学式

Ag12SnAu2

Alex-ID

agm005778980

元素数

位点数

空间群

P4/nbm (#125)

晶系

tetragonal

体积

612.67

Å³

晶胞参数 a

5.3284

晶胞参数 b

5.3284

晶胞参数 c

21.5788

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ag12SnAu2

24.00 · 80.0%

2.00 · 6.7%

4.00 · 13.3%

能量与稳定性

凸包上方能量

0.2316

eV/atom

形成能

0.1997

eV/atom

校正后总能量

-83.5541

原始总能量

-83.5541

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

6.9911

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C12_70_spg125

分解产物

Ag7Au2 SnAu Ag

计算时间

2023-07-16 15:52:51.600615

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: agm005778980).

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 agm005778980
data_agm005778980
_cell_length_a     5.32842
_cell_length_b     5.32842
_cell_length_c     21.57882
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       612.66779
_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
  Ag1 Ag 0.50000 0.50000 0.78597 1.00000
  Ag2 Ag 0.00000 0.00000 0.78597 1.00000
  Ag3 Ag 0.68922 0.81078 0.88538 1.00000
  Ag4 Ag 0.18921 0.68922 0.88538 1.00000
  Ag5 Ag 0.00000 0.00000 0.34035 1.00000
  Ag6 Ag 0.31078 0.81078 0.11462 1.00000
  Ag7 Ag 0.81856 0.31856 0.56091 1.00000
  Ag8 Ag 0.50000 0.50000 0.34035 1.00000
  Ag9 Ag 0.31078 0.18922 0.88538 1.00000
  Ag10 Ag 0.81078 0.68922 0.11462 1.00000
  Ag11 Ag 0.31856 0.18144 0.56091 1.00000
  Ag12 Ag 0.68144 0.18144 0.43909 1.00000
  Ag13 Ag 0.00000 0.00000 0.65965 1.00000
  Ag14 Ag 0.18144 0.31856 0.43909 1.00000
  Ag15 Ag 0.18922 0.31078 0.11462 1.00000
  Ag16 Ag 0.81856 0.68144 0.43909 1.00000
  Ag17 Ag 0.68144 0.81856 0.56091 1.00000
  Ag18 Ag 0.00000 0.00000 0.21403 1.00000
  Ag19 Ag 0.18144 0.68144 0.56091 1.00000
  Ag20 Ag 0.50000 0.50000 0.65965 1.00000
  Ag21 Ag 0.81078 0.31078 0.88538 1.00000
  Ag22 Ag 0.50000 0.50000 0.21403 1.00000
  Ag23 Ag 0.31856 0.81856 0.43909 1.00000
  Ag24 Ag 0.68921 0.18922 0.11462 1.00000
  Sn1 Sn 0.50000 0.00000 0.00000 1.00000
  Sn2 Sn 0.00000 0.50000 0.00000 1.00000
  Au1 Au 0.50000 0.00000 0.27736 1.00000
  Au2 Au 0.00000 0.50000 0.27736 1.00000
  Au3 Au 0.00000 0.50000 0.72264 1.00000
  Au4 Au 0.50000 0.00000 0.72264 1.00000

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