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Ce(AgCl3)2

Alexandria ALEX

Alex-ID: agm017756138 · 空间群: Pnnm (#58)

基础信息

化学式
Ce(AgCl3)2
Alex-ID
agm017756138
元素数
3
位点数
18
空间群
Pnnm (#58)
晶系
orthorhombic
体积
504.28
ų
晶胞参数 a
6.7651
Å
晶胞参数 b
6.4071
Å
晶胞参数 c
13.4691
Å
α 角
90.00
°
β 角
120.26
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ce(AgCl3)2
Ce
2.00 · 11.1%
Ag
4.00 · 22.2%
Cl
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0009
eV/atom
形成能
-1.6782
eV/atom
校正后总能量
-68.5267
eV
原始总能量
-68.5267
eV

电子结构

间接带隙
0.5796
eV
直接带隙
0.5833
eV
费米能级态密度
-1.6782
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_644_spg14

分解产物

Ce(AgCl3)2

计算时间

2025-02-02 01:06:19

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: agm017756138).

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 agm017756138
data_agm017756138
_cell_length_a     6.76513
_cell_length_b     6.40708
_cell_length_c     13.46912
_cell_angle_alpha  90.00000
_cell_angle_beta   120.25711
_cell_angle_gamma  90.00000
_cell_volume       504.28386
_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
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Ag1 Ag 0.17474 0.49873 0.17601 1.00000
  Ag2 Ag 0.82526 0.99873 0.32399 1.00000
  Ag3 Ag 0.17474 0.00127 0.67601 1.00000
  Ag4 Ag 0.82526 0.50127 0.82399 1.00000
  Cl1 Cl 0.82037 0.24330 0.66089 1.00000
  Cl2 Cl 0.49587 0.23748 0.33668 1.00000
  Cl3 Cl 0.17325 0.26766 0.99902 1.00000
  Cl4 Cl 0.82675 0.76766 0.50098 1.00000
  Cl5 Cl 0.50413 0.73748 0.16332 1.00000
  Cl6 Cl 0.17963 0.74330 0.83911 1.00000
  Cl7 Cl 0.17963 0.75670 0.33911 1.00000
  Cl8 Cl 0.50413 0.76252 0.66332 1.00000
  Cl9 Cl 0.82675 0.73234 0.00098 1.00000
  Cl10 Cl 0.17325 0.23234 0.49902 1.00000
  Cl11 Cl 0.49587 0.26252 0.83668 1.00000
  Cl12 Cl 0.82037 0.25670 0.16089 1.00000
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