LiSnSb

Alexandria ALEX

Alex-ID: agm005229211 · 空间群: P6_3mc (#186)

Alexandria Database API

基础信息

化学式

LiSnSb

Alex-ID

agm005229211

元素数

位点数

空间群

P6_3mc (#186)

晶系

hexagonal

体积

614.80

Å³

晶胞参数 a

9.1208

晶胞参数 b

9.1208

晶胞参数 c

8.5337

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

LiSnSb

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.1147

eV/atom

形成能

-0.1741

eV/atom

校正后总能量

-84.4912

原始总能量

-84.4912

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

6.6648

总磁矩

0.0000

μB

其他信息

原型 ID

ABC_7364_spg186

分解产物

Sn4Sb3 Sn Li2Sb

计算时间

2023-05-09 19:33:54.319390

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: agm005229211).

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 agm005229211
data_agm005229211
_cell_length_a     9.12080
_cell_length_b     9.12080
_cell_length_c     8.53372
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       614.80098
_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 0.17392 0.34785 0.40252 1.00000
  Li2 Li 0.17392 0.82608 0.40252 1.00000
  Li3 Li 0.65215 0.82608 0.40252 1.00000
  Li4 Li 0.82608 0.65215 0.90252 1.00000
  Li5 Li 0.82608 0.17392 0.90252 1.00000
  Li6 Li 0.34785 0.17392 0.90252 1.00000
  Li7 Li 0.33333 0.66667 0.54199 1.00000
  Li8 Li 0.66667 0.33333 0.04199 1.00000
  Sn1 Sn 0.16727 0.33455 0.74630 1.00000
  Sn2 Sn 0.16727 0.83273 0.74630 1.00000
  Sn3 Sn 0.66545 0.83273 0.74630 1.00000
  Sn4 Sn 0.83273 0.66545 0.24630 1.00000
  Sn5 Sn 0.83273 0.16727 0.24630 1.00000
  Sn6 Sn 0.33455 0.16727 0.24630 1.00000
  Sn7 Sn 0.33333 0.66667 0.17258 1.00000
  Sn8 Sn 0.66667 0.33333 0.67258 1.00000
  Sb1 Sb 0.51861 0.03723 0.45441 1.00000
  Sb2 Sb 0.51861 0.48139 0.45441 1.00000
  Sb3 Sb 0.96277 0.48139 0.45441 1.00000
  Sb4 Sb 0.48139 0.96277 0.95441 1.00000
  Sb5 Sb 0.48139 0.51861 0.95441 1.00000
  Sb6 Sb 0.03723 0.51861 0.95441 1.00000
  Sb7 Sb 0.00000 0.00000 0.44558 1.00000
  Sb8 Sb 0.00000 0.00000 0.94558 1.00000

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