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Ag5Cl2F5

Alexandria ALEX

Alex-ID: agm005654752 · 空间群: P-1 (#2)

基础信息

化学式
Ag5Cl2F5
Alex-ID
agm005654752
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
216.60
ų
晶胞参数 a
3.6410
Å
晶胞参数 b
5.8942
Å
晶胞参数 c
10.8985
Å
α 角
72.10
°
β 角
76.82
°
γ 角
84.31
°

组成

元素组成(原子分数)
组成信息
化学式
Ag5Cl2F5
Ag
5.00 · 41.7%
Cl
2.00 · 16.7%
F
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0099
eV/atom
形成能
-1.1743
eV/atom
校正后总能量
-37.9589
eV
原始总能量
-37.9589
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0279
eV
费米能级态密度
6.9546
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C5_145_spg2

分解产物

Ag2F3 Ag3(ClF)2

计算时间

2023-06-20 18:26:08.231222

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: agm005654752).

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 agm005654752
data_agm005654752
_cell_length_a     3.64095
_cell_length_b     5.89422
_cell_length_c     10.89846
_cell_angle_alpha  72.10407
_cell_angle_beta   76.82003
_cell_angle_gamma  84.31256
_cell_volume       216.60176
_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
  Ag1 Ag 0.87291 0.79912 0.43153 1.00000
  Ag2 Ag 0.38824 0.60173 0.82484 1.00000
  Ag3 Ag 0.61176 0.39827 0.17516 1.00000
  Ag4 Ag 0.12709 0.20088 0.56847 1.00000
  Ag5 Ag 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.99188 0.29836 0.78093 1.00000
  Cl2 Cl 0.00812 0.70164 0.21907 1.00000
  F1 F 0.50000 0.50000 0.50000 1.00000
  F2 F 0.24984 0.26020 0.06618 1.00000
  F3 F 0.27517 0.09705 0.37931 1.00000
  F4 F 0.72483 0.90295 0.62069 1.00000
  F5 F 0.75016 0.73980 0.93382 1.00000
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