Li8YSn4

Alexandria ALEX

Alex-ID: agm097412979 · 空间群: Pm (#6)

Alexandria Database API

基础信息

化学式

Li8YSn4

Alex-ID

agm097412979

元素数

位点数

空间群

Pm (#6)

晶系

monoclinic

体积

276.71

Å³

晶胞参数 a

7.9901

晶胞参数 b

4.7296

晶胞参数 c

9.1924

α 角

90.00

β 角

127.20

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Li8YSn4

8.00 · 61.5%

1.00 · 7.7%

4.00 · 30.8%

能量与稳定性

凸包上方能量

0.0934

eV/atom

形成能

-0.3681

eV/atom

校正后总能量

-42.5703

原始总能量

-42.5703

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

3.5814

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C8_1684_spg6

分解产物

Li2Sn Li8Sn3 Li4Y3Sn4

计算时间

2025-06-16 13:47:56

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: agm097412979).

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 agm097412979
data_agm097412979
_cell_length_a     7.99008
_cell_length_b     4.72964
_cell_length_c     9.19243
_cell_angle_alpha  90.00000
_cell_angle_beta   127.19737
_cell_angle_gamma  90.00000
_cell_volume       276.71090
_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 0.60580 0.00000 0.73106 1.00000
  Li2 Li 0.93472 0.50000 0.13805 1.00000
  Li3 Li 0.26878 0.50000 0.60996 1.00000
  Li4 Li 0.44836 0.00000 0.15721 1.00000
  Li5 Li 0.73296 0.00000 0.11184 1.00000
  Li6 Li 0.80768 0.50000 0.35721 1.00000
  Li7 Li 0.28003 0.00000 0.78698 1.00000
  Li8 Li 0.38797 0.50000 0.31222 1.00000
  Y1 Y 0.01403 0.50000 0.81468 1.00000
  Sn1 Sn 0.04740 0.00000 0.05082 1.00000
  Sn2 Sn 0.82983 0.00000 0.52417 1.00000
  Sn3 Sn 0.48792 0.50000 0.98586 1.00000
  Sn4 Sn 0.15453 0.00000 0.41995 1.00000

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