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K3Ag2Cl3F2

Alexandria ALEX

Alex-ID: agm004487702 · 空间群: I4/mmm (#139)

基础信息

化学式
K3Ag2Cl3F2
Alex-ID
agm004487702
元素数
4
位点数
10
空间群
I4/mmm (#139)
晶系
tetragonal
体积
266.90
ų
晶胞参数 a
4.5714
Å
晶胞参数 b
4.5714
Å
晶胞参数 c
13.1745
Å
α 角
99.99
°
β 角
99.99
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
K3Ag2Cl3F2
K
3.00 · 30.0%
Ag
2.00 · 20.0%
Cl
3.00 · 30.0%
F
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1284
eV/atom
形成能
-1.7992
eV/atom
校正后总能量
-33.6039
eV
原始总能量
-33.6039
eV

电子结构

间接带隙
1.4781
eV
直接带隙
2.0676
eV
费米能级态密度
-0.0003
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3D3_0_spg139

分解产物

AgCl K2AgCl3 KF

计算时间

2022-06-17 12:51:17.552768

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: agm004487702).

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 agm004487702
data_agm004487702
_cell_length_a     4.57137
_cell_length_b     4.57137
_cell_length_c     13.17454
_cell_angle_alpha  99.99096
_cell_angle_beta   99.99096
_cell_angle_gamma  90.00000
_cell_volume       266.89889
_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
  K1 K 0.87832 0.87832 0.75664 1.00000
  K2 K 0.50000 0.50000 0.00000 1.00000
  K3 K 0.12168 0.12168 0.24336 1.00000
  Ag1 Ag 0.75000 0.25000 0.50000 1.00000
  Ag2 Ag 0.25000 0.75000 0.50000 1.00000
  Cl1 Cl 0.62829 0.62829 0.25658 1.00000
  Cl2 Cl 0.37171 0.37171 0.74342 1.00000
  Cl3 Cl 0.00000 0.00000 0.00000 1.00000
  F1 F 0.77773 0.77773 0.55546 1.00000
  F2 F 0.22227 0.22227 0.44454 1.00000
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