Li2Sn5Se6

Alexandria ALEX

Alex-ID: agm005673134 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Li2Sn5Se6

Alex-ID

agm005673134

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

785.32

Å³

晶胞参数 a

7.4717

晶胞参数 b

7.4717

晶胞参数 c

15.9888

α 角

79.69

β 角

79.69

γ 角

64.17

组成

元素组成（原子分数）

组成信息

化学式

Li2Sn5Se6

4.00 · 15.4%

10.00 · 38.5%

12.00 · 46.2%

能量与稳定性

凸包上方能量

0.1142

eV/atom

形成能

-0.5111

eV/atom

校正后总能量

-102.8590

原始总能量

-102.8590

电子结构

间接带隙

0.6587

直接带隙

0.8036

费米能级态密度

-0.0896

总磁矩

0.0000

μB

其他信息

原型 ID

A2B5C6_46_spg15

分解产物

SnSe Li2Se

计算时间

2023-06-20 03:04:29.694527

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: agm005673134).

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 agm005673134
data_agm005673134
_cell_length_a     7.47165
_cell_length_b     7.47165
_cell_length_c     15.98884
_cell_angle_alpha  79.69367
_cell_angle_beta   79.69368
_cell_angle_gamma  64.17367
_cell_volume       785.31622
_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
  Li1 Li 0.37601 0.11195 0.56489 1.00000
  Li2 Li 0.88805 0.62399 0.93511 1.00000
  Li3 Li 0.62399 0.88805 0.43511 1.00000
  Li4 Li 0.11195 0.37601 0.06489 1.00000
  Sn1 Sn 0.60523 0.27881 0.96292 1.00000
  Sn2 Sn 0.72119 0.39477 0.53708 1.00000
  Sn3 Sn 0.39477 0.72119 0.03708 1.00000
  Sn4 Sn 0.27881 0.60523 0.46292 1.00000
  Sn5 Sn 0.83817 0.90281 0.70531 1.00000
  Sn6 Sn 0.09719 0.16183 0.79469 1.00000
  Sn7 Sn 0.16183 0.09719 0.29469 1.00000
  Sn8 Sn 0.90281 0.83817 0.20531 1.00000
  Sn9 Sn 0.40076 0.59924 0.75000 1.00000
  Sn10 Sn 0.59924 0.40076 0.25000 1.00000
  Se1 Se 0.03489 0.14781 0.62594 1.00000
  Se2 Se 0.85219 0.96511 0.87406 1.00000
  Se3 Se 0.96511 0.85219 0.37406 1.00000
  Se4 Se 0.14781 0.03489 0.12594 1.00000
  Se5 Se 0.49402 0.25805 0.67206 1.00000
  Se6 Se 0.74195 0.50598 0.82794 1.00000
  Se7 Se 0.50598 0.74195 0.32794 1.00000
  Se8 Se 0.25805 0.49402 0.17206 1.00000
  Se9 Se 0.62984 0.74477 0.59593 1.00000
  Se10 Se 0.25523 0.37016 0.90407 1.00000
  Se11 Se 0.37016 0.25523 0.40407 1.00000
  Se12 Se 0.74477 0.62984 0.09593 1.00000

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