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Cs2CeAgCl6

Alexandria ALEX

Alex-ID: agm003207366 · 空间群: Fm-3m (#225)

基础信息

化学式
Cs2CeAgCl6
Alex-ID
agm003207366
元素数
4
位点数
10
空间群
Fm-3m (#225)
晶系
cubic
体积
336.33
ų
晶胞参数 a
7.8060
Å
晶胞参数 b
7.8060
Å
晶胞参数 c
7.8060
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2CeAgCl6
Cs
2.00 · 20.0%
Ce
1.00 · 10.0%
Ag
1.00 · 10.0%
Cl
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0451
eV/atom
形成能
-2.1624
eV/atom
校正后总能量
-39.6450
eV
原始总能量
-39.6450
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
8.5642
总磁矩
1.0000
μB

其他信息

原型 ID

ABC2D6_241_spg139

分解产物

Cs2CeCl6 Ag

计算时间

2021-12-03 18:15:45.469969

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: agm003207366).

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 agm003207366
data_agm003207366
_cell_length_a     7.80595
_cell_length_b     7.80595
_cell_length_c     7.80595
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       336.32779
_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
  Cs1 Cs 0.75000 0.75000 0.75000 1.00000
  Cs2 Cs 0.25000 0.25000 0.25000 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.74921 0.25079 0.25079 1.00000
  Cl2 Cl 0.25079 0.25079 0.74921 1.00000
  Cl3 Cl 0.25079 0.74921 0.74921 1.00000
  Cl4 Cl 0.25079 0.74921 0.25079 1.00000
  Cl5 Cl 0.74921 0.25079 0.74921 1.00000
  Cl6 Cl 0.74921 0.74921 0.25079 1.00000
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