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Cs2LiInCl6

Alexandria ALEX

Alex-ID: agm058245367 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Cs2LiInCl6
Alex-ID
agm058245367
元素数
4
位点数
20
空间群
R-3m (#166)
晶系
trigonal
体积
593.92
ų
晶胞参数 a
13.0863
Å
晶胞参数 b
13.0863
Å
晶胞参数 c
13.0863
Å
α 角
33.07
°
β 角
33.07
°
γ 角
33.07
°

组成

元素组成（原子分数）
组成信息
化学式
Cs2LiInCl6
Cs
4.00 · 20.0%
Li
2.00 · 10.0%
In
2.00 · 10.0%
Cl
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0094
eV/atom
形成能
-2.0078
eV/atom
校正后总能量
-67.9939
eV
原始总能量
-67.9939
eV

电子结构

间接带隙
3.1452
eV
直接带隙
3.1452
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_394_spg166

分解产物

Cs2LiInCl6

计算时间

2024-12-22 04:54:36

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: agm058245367).

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 agm058245367
data_agm058245367
_cell_length_a     13.08632
_cell_length_b     13.08632
_cell_length_c     13.08632
_cell_angle_alpha  33.07122
_cell_angle_beta   33.07122
_cell_angle_gamma  33.07122
_cell_volume       593.92056
_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
  Cs1 Cs 0.12546 0.12546 0.12546 1.00000
  Cs2 Cs 0.87454 0.87454 0.87454 1.00000
  Cs3 Cs 0.29057 0.29057 0.29057 1.00000
  Cs4 Cs 0.70943 0.70943 0.70943 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.50000 0.50000 0.50000 1.00000
  In1 In 0.41332 0.41332 0.41332 1.00000
  In2 In 0.58668 0.58668 0.58668 1.00000
  Cl1 Cl 0.14270 0.61227 0.61227 1.00000
  Cl2 Cl 0.61227 0.61227 0.14270 1.00000
  Cl3 Cl 0.61227 0.14270 0.61227 1.00000
  Cl4 Cl 0.85730 0.38773 0.38773 1.00000
  Cl5 Cl 0.38773 0.38773 0.85730 1.00000
  Cl6 Cl 0.38773 0.85730 0.38773 1.00000
  Cl7 Cl 0.29791 0.78914 0.78914 1.00000
  Cl8 Cl 0.78914 0.78914 0.29791 1.00000
  Cl9 Cl 0.78914 0.29791 0.78914 1.00000
  Cl10 Cl 0.70209 0.21086 0.21086 1.00000
  Cl11 Cl 0.21086 0.21086 0.70209 1.00000
  Cl12 Cl 0.21086 0.70209 0.21086 1.00000
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