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Li4LaSm3Se8

Alexandria ALEX

Alex-ID: agm045443196 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Li4LaSm3Se8
Alex-ID
agm045443196
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
397.18
ų
晶胞参数 a
8.1204
Å
晶胞参数 b
8.1204
Å
晶胞参数 c
8.1204
Å
α 角
62.19
°
β 角
62.19
°
γ 角
62.19
°

组成

元素组成（原子分数）
组成信息
化学式
Li4LaSm3Se8
Li
4.00 · 25.0%
La
1.00 · 6.3%
Sm
3.00 · 18.8%
Se
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0089
eV/atom
形成能
-1.6834
eV/atom
校正后总能量
-81.6119
eV
原始总能量
-81.6119
eV

电子结构

间接带隙
1.4767
eV
直接带隙
1.4767
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

LiSmSe2 La2Se3 Li2Se

计算时间

2025-02-05 12:51:24

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: agm045443196).

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 agm045443196
data_agm045443196
_cell_length_a     8.12036
_cell_length_b     8.12036
_cell_length_c     8.12036
_cell_angle_alpha  62.19422
_cell_angle_beta   62.19422
_cell_angle_gamma  62.19422
_cell_volume       397.18322
_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 0.00000 0.00000 0.50000 1.00000
  Li3 Li 0.00000 0.50000 0.00000 1.00000
  Li4 Li 0.50000 0.00000 0.00000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.50000 0.50000 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.74677 0.25590 0.25590 1.00000
  Se2 Se 0.25590 0.74677 0.25590 1.00000
  Se3 Se 0.24777 0.24777 0.24777 1.00000
  Se4 Se 0.25590 0.25590 0.74677 1.00000
  Se5 Se 0.74410 0.74410 0.25323 1.00000
  Se6 Se 0.75223 0.75223 0.75223 1.00000
  Se7 Se 0.74410 0.25323 0.74410 1.00000
  Se8 Se 0.25323 0.74410 0.74410 1.00000
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