K2Sn12Pd7

Alexandria ALEX

Alex-ID: agm005664528 · 空间群: P-6 (#174)

Alexandria Database API

基础信息

化学式

K2Sn12Pd7

Alex-ID

agm005664528

元素数

位点数

空间群

P-6 (#174)

晶系

hexagonal

体积

489.86

Å³

晶胞参数 a

4.3923

晶胞参数 b

11.3482

晶胞参数 c

11.3482

α 角

120.00

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

K2Sn12Pd7

2.00 · 9.5%

12.00 · 57.1%

7.00 · 33.3%

能量与稳定性

凸包上方能量

0.0695

eV/atom

形成能

-0.3576

eV/atom

校正后总能量

-94.0977

原始总能量

-94.0977

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

12.1145

总磁矩

0.0000

μB

其他信息

原型 ID

A2B7C12_1_spg174

分解产物

Sn2Pd K4Sn9 SnPd

计算时间

2023-06-21 07:58:09.451104

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: agm005664528).

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 agm005664528
data_agm005664528
_cell_length_a     4.39229
_cell_length_b     11.34817
_cell_length_c     11.34817
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       489.86153
_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 0.50000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.66667 0.33333 1.00000
  Sn1 Sn 0.50000 0.89255 0.60673 1.00000
  Sn2 Sn 0.50000 0.71418 0.10745 1.00000
  Sn3 Sn 0.50000 0.39327 0.28582 1.00000
  Sn4 Sn 0.50000 0.23308 0.79174 1.00000
  Sn5 Sn 0.50000 0.55866 0.76692 1.00000
  Sn6 Sn 0.50000 0.20826 0.44134 1.00000
  Sn7 Sn 0.00000 0.05120 0.53323 1.00000
  Sn8 Sn 0.00000 0.48203 0.94880 1.00000
  Sn9 Sn 0.00000 0.46677 0.51797 1.00000
  Sn10 Sn 0.00000 0.78069 0.73892 1.00000
  Sn11 Sn 0.00000 0.95823 0.21931 1.00000
  Sn12 Sn 0.00000 0.26108 0.04177 1.00000
  Pd1 Pd 0.00000 0.33333 0.66667 1.00000
  Pd2 Pd 0.00000 0.04270 0.77180 1.00000
  Pd3 Pd 0.00000 0.72910 0.95730 1.00000
  Pd4 Pd 0.00000 0.22820 0.27090 1.00000
  Pd5 Pd 0.50000 0.63208 0.56404 1.00000
  Pd6 Pd 0.50000 0.93197 0.36792 1.00000
  Pd7 Pd 0.50000 0.43596 0.06803 1.00000

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