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LiTl2CuCl5

Alexandria ALEX

Alex-ID: agm005158192 · 空间群: Cmc2_1 (#36)

基础信息

化学式
LiTl2CuCl5
Alex-ID
agm005158192
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
478.52
ų
晶胞参数 a
3.9152
Å
晶胞参数 b
9.6066
Å
晶胞参数 c
12.9951
Å
α 角
90.00
°
β 角
90.00
°
γ 角
101.76
°

组成

元素组成(原子分数)
组成信息
化学式
LiTl2CuCl5
Li
2.00 · 11.1%
Tl
4.00 · 22.2%
Cu
2.00 · 11.1%
Cl
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0478
eV/atom
形成能
-1.3092
eV/atom
校正后总能量
-57.7162
eV
原始总能量
-57.7162
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0108
eV
费米能级态密度
14.1212
总磁矩
1.7780
μB

其他信息

原型 ID

ABC2D5_217_spg36

分解产物

Tl2Cl3 Tl(CuCl2)2 TlCl LiCl

计算时间

2023-01-08 11:30:46.149505

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: agm005158192).

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 agm005158192
data_agm005158192
_cell_length_a     3.91524
_cell_length_b     9.60665
_cell_length_c     12.99514
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.75795
_cell_volume       478.52174
_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 0.78612 0.57224 0.52817 1.00000
  Li2 Li 0.21388 0.42776 0.02817 1.00000
  Tl1 Tl 0.86614 0.73228 0.81537 1.00000
  Tl2 Tl 0.13037 0.26073 0.68225 1.00000
  Tl3 Tl 0.13386 0.26772 0.31537 1.00000
  Tl4 Tl 0.86963 0.73927 0.18225 1.00000
  Cu1 Cu 0.56458 0.12917 0.93788 1.00000
  Cu2 Cu 0.43542 0.87083 0.43788 1.00000
  Cl1 Cl 0.34202 0.68404 0.00261 1.00000
  Cl2 Cl 0.68212 0.36425 0.88873 1.00000
  Cl3 Cl 0.50036 0.00072 0.79084 1.00000
  Cl4 Cl 0.29435 0.58870 0.65296 1.00000
  Cl5 Cl 0.95384 0.90769 0.52516 1.00000
  Cl6 Cl 0.65798 0.31596 0.50261 1.00000
  Cl7 Cl 0.31788 0.63575 0.38873 1.00000
  Cl8 Cl 0.49964 0.99928 0.29084 1.00000
  Cl9 Cl 0.70565 0.41130 0.15296 1.00000
  Cl10 Cl 0.04616 0.09231 0.02516 1.00000
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