Li4ZnSn2Se7

Alexandria ALEX

Alex-ID: agm020175452 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

Li4ZnSn2Se7

Alex-ID

agm020175452

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

723.55

Å³

晶胞参数 a

9.8551

晶胞参数 b

9.8551

晶胞参数 c

10.8085

α 角

87.34

β 角

92.66

γ 角

136.36

组成

元素组成（原子分数）

组成信息

化学式

Li4ZnSn2Se7

8.00 · 28.6%

2.00 · 7.1%

4.00 · 14.3%

14.00 · 50.0%

能量与稳定性

凸包上方能量

0.0030

eV/atom

形成能

-0.8201

eV/atom

校正后总能量

-105.7109

原始总能量

-105.7109

电子结构

间接带隙

1.3825

直接带隙

1.3825

费米能级态密度

-0.0002

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4D7_86_spg9

分解产物

Li2SnSe3 Li2ZnSnSe4

计算时间

2024-12-19 06:35:26

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: agm020175452).

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 agm020175452
data_agm020175452
_cell_length_a     9.85507
_cell_length_b     9.85507
_cell_length_c     10.80851
_cell_angle_alpha  87.34111
_cell_angle_beta   92.65889
_cell_angle_gamma  136.36023
_cell_volume       723.54958
_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 0.52643 0.81713 0.58776 1.00000
  Li2 Li 0.18287 0.47357 0.08776 1.00000
  Li3 Li 0.91267 0.77387 0.66850 1.00000
  Li4 Li 0.22613 0.08733 0.16850 1.00000
  Li5 Li 0.67831 0.68945 0.30050 1.00000
  Li6 Li 0.31055 0.32169 0.80050 1.00000
  Li7 Li 0.04030 0.61501 0.38472 1.00000
  Li8 Li 0.38499 0.95970 0.88472 1.00000
  Zn1 Zn 0.92764 0.36397 0.73943 1.00000
  Zn2 Zn 0.63603 0.07236 0.23943 1.00000
  Sn1 Sn 0.47275 0.18910 0.52869 1.00000
  Sn2 Sn 0.81090 0.52725 0.02869 1.00000
  Sn3 Sn 0.07209 0.22643 0.46275 1.00000
  Sn4 Sn 0.77357 0.92791 0.96275 1.00000
  Se1 Se 0.36901 0.31148 0.36566 1.00000
  Se2 Se 0.68852 0.63099 0.86566 1.00000
  Se3 Se 0.21537 0.45085 0.65033 1.00000
  Se4 Se 0.54915 0.78463 0.15033 1.00000
  Se5 Se 0.99093 0.35015 0.28987 1.00000
  Se6 Se 0.64985 0.00907 0.78987 1.00000
  Se7 Se 0.27315 0.05918 0.72114 1.00000
  Se8 Se 0.94082 0.72685 0.22114 1.00000
  Se9 Se 0.41766 0.92312 0.42369 1.00000
  Se10 Se 0.07688 0.58234 0.92369 1.00000
  Se11 Se 0.83785 0.48483 0.58312 1.00000
  Se12 Se 0.51517 0.16215 0.08312 1.00000
  Se13 Se 0.79341 0.86222 0.50438 1.00000
  Se14 Se 0.13778 0.20659 0.00438 1.00000

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