Cu(AgCl2)3

Alexandria ALEX

Alex-ID: agm005962983 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Cu(AgCl2)3

Alex-ID

agm005962983

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

509.08

Å³

晶胞参数 a

6.4869

晶胞参数 b

7.1821

晶胞参数 c

11.1191

α 角

90.00

β 角

100.67

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Cu(AgCl2)3

2.00 · 10.0%

6.00 · 30.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0168

eV/atom

形成能

-0.7722

eV/atom

校正后总能量

-55.9181

原始总能量

-55.9181

电子结构

间接带隙

0.0000

直接带隙

0.0047

费米能级态密度

10.3252

总磁矩

1.6173

μB

其他信息

原型 ID

AB3C6_352_spg14

分解产物

Ag3Cl4 CuCl2

计算时间

2023-09-14 01:13:41

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: agm005962983).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005962983
data_agm005962983
_cell_length_a     6.48688
_cell_length_b     7.18207
_cell_length_c     11.11912
_cell_angle_alpha  89.99999
_cell_angle_beta   100.66747
_cell_angle_gamma  90.00000
_cell_volume       509.07832
_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
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.48615 0.88422 0.82915 1.00000
  Ag2 Ag 0.50000 0.50000 0.00000 1.00000
  Ag3 Ag 0.51385 0.11578 0.17085 1.00000
  Ag4 Ag 0.98615 0.61578 0.32915 1.00000
  Ag5 Ag 0.00000 0.00000 0.50000 1.00000
  Ag6 Ag 0.01385 0.38422 0.67085 1.00000
  Cl1 Cl 0.70140 0.16956 0.92747 1.00000
  Cl2 Cl 0.66985 0.23296 0.56798 1.00000
  Cl3 Cl 0.66703 0.44109 0.22426 1.00000
  Cl4 Cl 0.33297 0.55891 0.77574 1.00000
  Cl5 Cl 0.33015 0.76704 0.43202 1.00000
  Cl6 Cl 0.29860 0.83044 0.07253 1.00000
  Cl7 Cl 0.20140 0.33044 0.42747 1.00000
  Cl8 Cl 0.16985 0.26704 0.06798 1.00000
  Cl9 Cl 0.16703 0.05891 0.72426 1.00000
  Cl10 Cl 0.83297 0.94109 0.27574 1.00000
  Cl11 Cl 0.83015 0.73296 0.93202 1.00000
  Cl12 Cl 0.79860 0.66956 0.57253 1.00000

获取直接链接