K12SnAu6

Alexandria ALEX

Alex-ID: agm006128697 · 空间群: Im-3 (#204)

Alexandria Database API

基础信息

化学式

K12SnAu6

Alex-ID

agm006128697

元素数

位点数

空间群

Im-3 (#204)

晶系

cubic

体积

775.74

Å³

晶胞参数 a

10.0256

晶胞参数 b

10.0256

晶胞参数 c

10.0256

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

K12SnAu6

12.00 · 63.2%

1.00 · 5.3%

6.00 · 31.6%

能量与稳定性

凸包上方能量

0.0397

eV/atom

形成能

-0.2186

eV/atom

校正后总能量

-41.0471

原始总能量

-41.0471

电子结构

间接带隙

0.0000

直接带隙

0.0001

费米能级态密度

3.5857

总磁矩

0.0000

μB

其他信息

原型 ID

AB6C12_0_spg204

分解产物

K23(Sn3Au4)3 K5Au3 K

计算时间

2023-08-25 20:08:09.040634

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: agm006128697).

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 agm006128697
data_agm006128697
_cell_length_a     10.02564
_cell_length_b     10.02564
_cell_length_c     10.02564
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       775.73639
_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
  K1 K 0.29800 0.12274 0.82474 1.00000
  K2 K 0.29800 0.47325 0.17526 1.00000
  K3 K 0.70200 0.52675 0.82474 1.00000
  K4 K 0.70200 0.87726 0.17526 1.00000
  K5 K 0.12274 0.82474 0.29800 1.00000
  K6 K 0.47325 0.17526 0.29800 1.00000
  K7 K 0.52675 0.82474 0.70200 1.00000
  K8 K 0.87726 0.17526 0.70200 1.00000
  K9 K 0.82474 0.29800 0.12274 1.00000
  K10 K 0.17526 0.29800 0.47325 1.00000
  K11 K 0.82474 0.70200 0.52675 1.00000
  K12 K 0.17526 0.70200 0.87726 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.37628 0.50000 0.87628 1.00000
  Au2 Au 0.62372 0.50000 0.12372 1.00000
  Au3 Au 0.50000 0.87628 0.37628 1.00000
  Au4 Au 0.50000 0.12372 0.62372 1.00000
  Au5 Au 0.87628 0.37628 0.50000 1.00000
  Au6 Au 0.12372 0.62372 0.50000 1.00000

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