Cu3Ag3Cl8

Alexandria ALEX

Alex-ID: agm005696907 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

Cu3Ag3Cl8

Alex-ID

agm005696907

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

306.70

Å³

晶胞参数 a

7.7126

晶胞参数 b

7.7132

晶胞参数 c

7.7174

α 角

57.57

β 角

57.58

γ 角

57.64

组成

元素组成（原子分数）

组成信息

化学式

Cu3Ag3Cl8

3.00 · 21.4%

8.00 · 57.1%

能量与稳定性

凸包上方能量

0.0381

eV/atom

形成能

-0.7664

eV/atom

校正后总能量

-41.7938

原始总能量

-41.7938

电子结构

间接带隙

0.0000

直接带隙

0.0004

费米能级态密度

15.7698

总磁矩

1.5955

μB

其他信息

原型 ID

A3B3C8_4_spg166

分解产物

Cu3Cl4 AgCl CuCl2

计算时间

2023-06-29 09:39:22.255728

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: agm005696907).

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 agm005696907
data_agm005696907
_cell_length_a     7.71263
_cell_length_b     7.71322
_cell_length_c     7.71741
_cell_angle_alpha  57.57421
_cell_angle_beta   57.58117
_cell_angle_gamma  57.63564
_cell_volume       306.70179
_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 0.36983 0.36983 0.36984 1.00000
  Cu2 Cu 0.63017 0.63017 0.63016 1.00000
  Cu3 Cu 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.74989 0.74989 0.74989 1.00000
  Cl2 Cl 0.25023 0.76364 0.76370 1.00000
  Cl3 Cl 0.76364 0.25022 0.76370 1.00000
  Cl4 Cl 0.76388 0.76388 0.25004 1.00000
  Cl5 Cl 0.25011 0.25011 0.25011 1.00000
  Cl6 Cl 0.74977 0.23636 0.23630 1.00000
  Cl7 Cl 0.23636 0.74978 0.23630 1.00000
  Cl8 Cl 0.23612 0.23612 0.74996 1.00000

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