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LiY2SnSe4

Alexandria ALEX

Alex-ID: agm004869045 · 空间群: Imma (#74)

基础信息

化学式
LiY2SnSe4
Alex-ID
agm004869045
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
402.39
ų
晶胞参数 a
8.2785
Å
晶胞参数 b
8.2785
Å
晶胞参数 c
8.2968
Å
α 角
120.06
°
β 角
120.06
°
γ 角
89.69
°

组成

元素组成(原子分数)
组成信息
化学式
LiY2SnSe4
Li
2.00 · 12.5%
Y
4.00 · 25.0%
Sn
2.00 · 12.5%
Se
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1564
eV/atom
形成能
-1.3438
eV/atom
校正后总能量
-87.1108
eV
原始总能量
-87.1108
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.6943
总磁矩
0.0002
μB

其他信息

原型 ID

ABC2D4_272_spg15

分解产物

LiYSe2 Y2Se3 Sn SnSe

计算时间

2022-07-17 01:18:46.986179

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: agm004869045).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm004869045
data_agm004869045
_cell_length_a     8.27852
_cell_length_b     8.27850
_cell_length_c     8.29683
_cell_angle_alpha  120.06358
_cell_angle_beta   120.06360
_cell_angle_gamma  89.68716
_cell_volume       402.38630
_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 0.50000 0.50000 0.50000 1.00000
  Li2 Li 0.99999 0.00000 1.00000 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Y4 Y 0.50000 0.50000 1.00000 1.00000
  Sn1 Sn 0.00000 0.50000 0.00001 1.00000
  Sn2 Sn 1.00000 0.50000 0.49999 1.00000
  Se1 Se 0.25532 0.76094 0.00813 1.00000
  Se2 Se 0.73906 0.24468 0.49187 1.00000
  Se3 Se 0.26093 0.75531 0.50813 1.00000
  Se4 Se 0.74469 0.23906 0.99187 1.00000
  Se5 Se 0.74592 0.75421 0.00076 1.00000
  Se6 Se 0.74579 0.75408 0.49924 1.00000
  Se7 Se 0.25421 0.24593 0.50076 1.00000
  Se8 Se 0.25407 0.24579 0.99924 1.00000
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