CsCuAg2(CN)4

Alexandria ALEX

Alex-ID: agm005226099 · 空间群: P2/c (#13)

Alexandria Database API

基础信息

化学式

CsCuAg2(CN)4

Alex-ID

agm005226099

元素数

位点数

空间群

P2/c (#13)

晶系

monoclinic

体积

498.07

Å³

晶胞参数 a

8.0392

晶胞参数 b

7.6202

晶胞参数 c

8.3708

α 角

76.23

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

CsCuAg2(CN)4

2.00 · 8.3%

4.00 · 16.7%

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.2528

eV/atom

形成能

0.0680

eV/atom

校正后总能量

-157.2162

原始总能量

-157.2162

电子结构

间接带隙

2.1998

直接带隙

2.2296

费米能级态密度

0.0000

总磁矩

0.2242

μB

其他信息

原型 ID

ABC2D4E4_16_spg13

分解产物

Cs2CN2 CsN6 C Ag Cu

计算时间

2023-05-09 12:53:28.834864

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: agm005226099).

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 agm005226099
data_agm005226099
_cell_length_a     8.03918
_cell_length_b     7.62020
_cell_length_c     8.37077
_cell_angle_alpha  76.23392
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       498.06518
_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 0.24595 0.50000 0.75000 1.00000
  Cs2 Cs 0.75405 0.50000 0.25000 1.00000
  Cu1 Cu 0.25436 0.50000 0.25000 1.00000
  Cu2 Cu 0.74564 0.50000 0.75000 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  Ag3 Ag 0.41813 0.00000 0.75000 1.00000
  Ag4 Ag 0.58187 0.00000 0.25000 1.00000
  C1 C 0.08296 0.78887 0.40564 1.00000
  C2 C 0.08296 0.21113 0.09436 1.00000
  C3 C 0.91704 0.21113 0.59436 1.00000
  C4 C 0.91704 0.78887 0.90564 1.00000
  C5 C 0.40076 0.79418 0.95952 1.00000
  C6 C 0.40076 0.20582 0.54048 1.00000
  C7 C 0.59924 0.20582 0.04048 1.00000
  C8 C 0.59924 0.79418 0.45952 1.00000
  N1 N 0.13341 0.66867 0.35355 1.00000
  N2 N 0.13341 0.33133 0.14645 1.00000
  N3 N 0.86659 0.33133 0.64645 1.00000
  N4 N 0.86659 0.66867 0.85355 1.00000
  N5 N 0.37448 0.67325 0.07339 1.00000
  N6 N 0.37448 0.32675 0.42661 1.00000
  N7 N 0.62552 0.32675 0.92661 1.00000
  N8 N 0.62552 0.67325 0.57339 1.00000

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