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Cs14KAg

Alexandria ALEX

Alex-ID: agm005753003 · 空间群: Amm2 (#38)

基础信息

化学式
Cs14KAg
Alex-ID
agm005753003
元素数
3
位点数
16
空间群
Amm2 (#38)
晶系
orthorhombic
体积
1,664.99
ų
晶胞参数 a
10.7246
Å
晶胞参数 b
10.7246
Å
晶胞参数 c
14.9501
Å
α 角
90.00
°
β 角
90.00
°
γ 角
104.47
°

组成

元素组成(原子分数)
组成信息
化学式
Cs14KAg
Cs
14.00 · 87.5%
K
1.00 · 6.3%
Ag
1.00 · 6.3%

能量与稳定性

凸包上方能量
0.0284
eV/atom
形成能
0.0274
eV/atom
校正后总能量
-15.5050
eV
原始总能量
-15.5050
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0154
eV
费米能级态密度
17.6760
总磁矩
0.0000
μB

其他信息

原型 ID

ABC14_10_spg38

分解产物

Cs6K7 K2Ag3 Cs

计算时间

2023-07-20 23:46:07.631438

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: agm005753003).

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 agm005753003
data_agm005753003
_cell_length_a     10.72462
_cell_length_b     10.72462
_cell_length_c     14.95011
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  104.46874
_cell_volume       1664.98642
_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 0.39652 0.60348 0.50000 1.00000
  Cs2 Cs 0.92232 0.07768 0.50000 1.00000
  Cs3 Cs 0.89764 0.64159 0.00000 1.00000
  Cs4 Cs 0.87222 0.55333 0.50000 1.00000
  Cs5 Cs 0.35841 0.10236 0.00000 1.00000
  Cs6 Cs 0.44667 0.12778 0.50000 1.00000
  Cs7 Cs 0.68363 0.94873 0.81761 1.00000
  Cs8 Cs 0.68363 0.94873 0.18239 1.00000
  Cs9 Cs 0.05127 0.31637 0.81761 1.00000
  Cs10 Cs 0.05127 0.31637 0.18239 1.00000
  Cs11 Cs 0.16815 0.83185 0.73315 1.00000
  Cs12 Cs 0.16815 0.83185 0.26685 1.00000
  Cs13 Cs 0.59315 0.40685 0.78819 1.00000
  Cs14 Cs 0.59315 0.40685 0.21181 1.00000
  K1 K 0.37132 0.62868 1.00000 1.00000
  Ag1 Ag 0.74247 0.25753 0.00000 1.00000
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