KSnHg11

Alexandria ALEX

Alex-ID: agm005697747 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

KSnHg11

Alex-ID

agm005697747

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

380.29

Å³

晶胞参数 a

6.2371

晶胞参数 b

7.4499

晶胞参数 c

9.1207

α 角

84.17

β 角

70.01

γ 角

72.73

组成

元素组成（原子分数）

组成信息

化学式

KSnHg11

1.00 · 7.7%

11.00 · 84.6%

能量与稳定性

凸包上方能量

0.0728

eV/atom

形成能

0.0096

eV/atom

校正后总能量

-8.9509

原始总能量

-8.9509

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

4.7260

总磁矩

0.0000

μB

其他信息

原型 ID

ABC11_5_spg12

分解产物

K2Hg7 K4Sn21Hg2 Hg

计算时间

2023-06-29 15:02:50.974232

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: agm005697747).

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 agm005697747
data_agm005697747
_cell_length_a     6.23711
_cell_length_b     7.44991
_cell_length_c     9.12070
_cell_angle_alpha  84.17237
_cell_angle_beta   70.00606
_cell_angle_gamma  72.72502
_cell_volume       380.29362
_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 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.30048 0.21456 0.22076 1.00000
  Hg2 Hg 0.69952 0.78544 0.77924 1.00000
  Hg3 Hg 0.47877 0.78544 0.22076 1.00000
  Hg4 Hg 0.52123 0.21456 0.77924 1.00000
  Hg5 Hg 0.33326 0.63554 0.64799 1.00000
  Hg6 Hg 0.66674 0.36446 0.35201 1.00000
  Hg7 Hg 0.01875 0.36446 0.64799 1.00000
  Hg8 Hg 0.98125 0.63554 0.35201 1.00000
  Hg9 Hg 0.00000 0.50000 0.00000 1.00000
  Hg10 Hg 0.50000 0.00000 0.50000 1.00000
  Hg11 Hg 0.00000 0.00000 0.50000 1.00000

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