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Al2Cl3

Alexandria ALEX

Alex-ID: agm005507293 · 空间群: Fdd2 (#43)

基础信息

化学式
Al2Cl3
Alex-ID
agm005507293
元素数
2
位点数
10
空间群
Fdd2 (#43)
晶系
orthorhombic
体积
324.04
ų
晶胞参数 a
13.4093
Å
晶胞参数 b
12.7168
Å
晶胞参数 c
5.6306
Å
α 角
84.55
°
β 角
70.75
°
γ 角
24.71
°

组成

元素组成(原子分数)
组成信息
化学式
Al2Cl3
Al
4.00 · 40.0%
Cl
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.5107
eV/atom
形成能
-1.0503
eV/atom
校正后总能量
-33.0084
eV
原始总能量
-33.0084
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0027
eV
费米能级态密度
3.1426
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3_719_spg43

分解产物

AlCl3 Al

计算时间

2023-03-19 16:30:51.699003

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: agm005507293).

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 agm005507293
data_agm005507293
_cell_length_a     13.40931
_cell_length_b     12.71679
_cell_length_c     5.63065
_cell_angle_alpha  84.54604
_cell_angle_beta   70.74527
_cell_angle_gamma  24.70869
_cell_volume       324.03575
_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 0.73846 0.26142 0.56562 1.00000
  Al2 Al 0.43450 0.56562 0.26142 1.00000
  Al3 Al 0.98858 0.51154 0.81550 1.00000
  Al4 Al 0.68438 0.81550 0.51154 1.00000
  Cl1 Cl 0.51818 0.62065 0.48175 1.00000
  Cl2 Cl 0.37941 0.48175 0.62065 1.00000
  Cl3 Cl 0.62935 0.73182 0.87059 1.00000
  Cl4 Cl 0.76825 0.87059 0.73182 1.00000
  Cl5 Cl 0.92944 0.07056 0.07056 1.00000
  Cl6 Cl 0.17944 0.32056 0.32056 1.00000
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