导航

HEAS Data Platform · 材料科学计算数据库

Li5Cl

Alexandria ALEX

Alex-ID: agm005442555 · 空间群: Amm2 (#38)

基础信息

化学式
Li5Cl
Alex-ID
agm005442555
元素数
2
位点数
6
空间群
Amm2 (#38)
晶系
orthorhombic
体积
126.94
ų
晶胞参数 a
8.5803
Å
晶胞参数 b
8.5803
Å
晶胞参数 c
4.0395
Å
α 角
90.00
°
β 角
90.00
°
γ 角
154.73
°

组成

元素组成(原子分数)
组成信息
化学式
Li5Cl
Li
5.00 · 83.3%
Cl
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.1965
eV/atom
形成能
-0.5117
eV/atom
校正后总能量
-13.8933
eV
原始总能量
-13.8933
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1016
eV
费米能级态密度
2.7683
总磁矩
-0.0896
μB

其他信息

原型 ID

AB5_421_spg38

分解产物

LiCl Li

计算时间

2023-03-21 09:59:43.024946

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: agm005442555).

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 agm005442555
data_agm005442555
_cell_length_a     8.58034
_cell_length_b     8.58034
_cell_length_c     4.03950
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  154.73226
_cell_volume       126.94340
_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 0.29060 0.70940 0.00000 1.00000
  Li2 Li 0.63918 0.36082 0.00000 1.00000
  Li3 Li 0.43619 0.56381 0.50000 1.00000
  Li4 Li 0.78147 0.21853 0.50000 1.00000
  Li5 Li 0.13849 0.86151 0.50000 1.00000
  Cl1 Cl 0.04740 0.95260 0.00000 1.00000
获取直接链接