Li4ZnSi2S7

Alexandria ALEX

Alex-ID: agm020128993 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

Li4ZnSi2S7

Alex-ID

agm020128993

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

553.93

Å³

晶胞参数 a

8.8516

晶胞参数 b

8.8516

晶胞参数 c

9.9834

α 角

87.34

β 角

87.34

γ 角

45.16

组成

元素组成（原子分数）

组成信息

化学式

Li4ZnSi2S7

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

0.0032

eV/atom

形成能

-1.3641

eV/atom

校正后总能量

-135.5387

原始总能量

-126.2502

电子结构

间接带隙

3.3838

直接带隙

3.4025

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4D7_86_spg9

分解产物

Li2SiS3 Li2ZnSiS4

计算时间

2024-11-07 21:32:21.741038

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: agm020128993).

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 agm020128993
data_agm020128993
_cell_length_a     8.85156
_cell_length_b     8.85156
_cell_length_c     9.98337
_cell_angle_alpha  87.34140
_cell_angle_beta   87.34140
_cell_angle_gamma  45.15943
_cell_volume       553.93407
_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 0.18585 0.52092 0.41438 1.00000
  Li2 Li 0.52092 0.18585 0.91438 1.00000
  Li3 Li 0.22991 0.90296 0.32735 1.00000
  Li4 Li 0.90296 0.22991 0.82735 1.00000
  Li5 Li 0.31118 0.68541 0.69873 1.00000
  Li6 Li 0.68541 0.31118 0.19873 1.00000
  Li7 Li 0.38260 0.04391 0.60870 1.00000
  Li8 Li 0.04391 0.38260 0.10870 1.00000
  Zn1 Zn 0.65620 0.90679 0.26089 1.00000
  Zn2 Zn 0.90679 0.65620 0.76089 1.00000
  Si1 Si 0.81426 0.46346 0.47094 1.00000
  Si2 Si 0.46346 0.81426 0.97094 1.00000
  Si3 Si 0.76741 0.08275 0.53539 1.00000
  Si4 Si 0.08275 0.76741 0.03539 1.00000
  S1 S 0.69434 0.36181 0.61202 1.00000
  S2 S 0.36181 0.69434 0.11202 1.00000
  S3 S 0.56853 0.20041 0.36462 1.00000
  S4 S 0.20041 0.56853 0.86462 1.00000
  S5 S 0.64767 0.01835 0.69567 1.00000
  S6 S 0.01835 0.64767 0.19567 1.00000
  S7 S 0.94669 0.28257 0.29768 1.00000
  S8 S 0.28257 0.94669 0.79768 1.00000
  S9 S 0.04702 0.42317 0.57562 1.00000
  S10 S 0.42317 0.04702 0.07562 1.00000
  S11 S 0.54630 0.79233 0.42353 1.00000
  S12 S 0.79233 0.54630 0.92353 1.00000
  S13 S 0.09526 0.82644 0.50282 1.00000
  S14 S 0.82644 0.09526 0.00282 1.00000

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