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K2Na6Sn

Alexandria ALEX

Alex-ID: agm005752591 · 空间群: C2/m (#12)

基础信息

化学式
K2Na6Sn
Alex-ID
agm005752591
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
358.41
ų
晶胞参数 a
7.1265
Å
晶胞参数 b
7.1083
Å
晶胞参数 c
8.3750
Å
α 角
79.21
°
β 角
90.00
°
γ 角
120.08
°

组成

元素组成(原子分数)
组成信息
化学式
K2Na6Sn
K
2.00 · 22.2%
Na
6.00 · 66.7%
Sn
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.0445
eV/atom
形成能
-0.0391
eV/atom
校正后总能量
-14.4733
eV
原始总能量
-14.4733
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0611
eV
费米能级态密度
4.0209
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_724_spg12

分解产物

Na15Sn4 KNa2 K

计算时间

2023-07-08 19:25:00.629660

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: agm005752591).

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 agm005752591
data_agm005752591
_cell_length_a     7.12645
_cell_length_b     7.10830
_cell_length_c     8.37505
_cell_angle_alpha  79.20959
_cell_angle_beta   90.00000
_cell_angle_gamma  120.08450
_cell_volume       358.40640
_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 0.65344 0.30688 0.10122 1.00000
  K2 K 0.34656 0.69312 0.89878 1.00000
  Na1 Na 0.88054 0.25294 0.67082 1.00000
  Na2 Na 0.87940 0.75881 0.69846 1.00000
  Na3 Na 0.37239 0.25294 0.67082 1.00000
  Na4 Na 0.11946 0.74706 0.32918 1.00000
  Na5 Na 0.12060 0.24119 0.30154 1.00000
  Na6 Na 0.62761 0.74706 0.32918 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
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