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Al3Cl5

Alexandria ALEX

Alex-ID: agm005491897 · 空间群: Cmmm (#65)

基础信息

化学式
Al3Cl5
Alex-ID
agm005491897
元素数
2
位点数
8
空间群
Cmmm (#65)
晶系
orthorhombic
体积
177.79
ų
晶胞参数 a
7.3361
Å
晶胞参数 b
7.3361
Å
晶胞参数 c
3.3515
Å
α 角
90.00
°
β 角
90.00
°
γ 角
99.71
°

组成

元素组成(原子分数)
组成信息
化学式
Al3Cl5
Al
3.00 · 37.5%
Cl
5.00 · 62.5%

能量与稳定性

凸包上方能量
0.6961
eV/atom
形成能
-0.9300
eV/atom
校正后总能量
-24.9458
eV
原始总能量
-24.9458
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1013
eV
费米能级态密度
1.5726
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5_105_spg65

分解产物

AlCl3 Al

计算时间

2023-03-18 07:48:54.806382

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: agm005491897).

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 agm005491897
data_agm005491897
_cell_length_a     7.33605
_cell_length_b     7.33605
_cell_length_c     3.35151
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  99.71322
_cell_volume       177.78504
_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
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.79614 0.20386 0.50000 1.00000
  Al3 Al 0.20386 0.79614 0.50000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  Cl2 Cl 0.00000 0.50000 0.00000 1.00000
  Cl3 Cl 0.50000 0.00000 0.00000 1.00000
  Cl4 Cl 0.33600 0.33600 0.50000 1.00000
  Cl5 Cl 0.66400 0.66400 0.50000 1.00000
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