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LiAl2AgCl8

Alexandria ALEX

Alex-ID: agm004883501 · 空间群: P-3m1 (#164)

基础信息

化学式
LiAl2AgCl8
Alex-ID
agm004883501
元素数
4
位点数
12
空间群
P-3m1 (#164)
晶系
trigonal
体积
334.50
ų
晶胞参数 a
7.1415
Å
晶胞参数 b
7.1415
Å
晶胞参数 c
7.5734
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
LiAl2AgCl8
Li
1.00 · 8.3%
Al
2.00 · 16.7%
Ag
1.00 · 8.3%
Cl
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0858
eV/atom
形成能
-1.7410
eV/atom
校正后总能量
-43.1788
eV
原始总能量
-43.1788
eV

电子结构

间接带隙
3.3831
eV
直接带隙
3.3831
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_838_spg147

分解产物

AlAgCl4 LiAlCl4

计算时间

2023-01-01 22:26:14.906796

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: agm004883501).

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 agm004883501
data_agm004883501
_cell_length_a     7.14149
_cell_length_b     7.14149
_cell_length_c     7.57340
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       334.50254
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.66667 0.33333 0.15603 1.00000
  Al2 Al 0.33333 0.66667 0.84397 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.33333 0.66667 0.12207 1.00000
  Cl2 Cl 0.33209 0.16652 0.24983 1.00000
  Cl3 Cl 0.83348 0.16556 0.24983 1.00000
  Cl4 Cl 0.66667 0.33333 0.87793 1.00000
  Cl5 Cl 0.16652 0.83444 0.75017 1.00000
  Cl6 Cl 0.66791 0.83348 0.75017 1.00000
  Cl7 Cl 0.16556 0.33209 0.75017 1.00000
  Cl8 Cl 0.83444 0.66791 0.24983 1.00000
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