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Zn2Cu2Cl7

Alexandria ALEX

Alex-ID: agm005569009 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
Zn2Cu2Cl7
Alex-ID
agm005569009
元素数
3
位点数
22
空间群
C2/c (#15)
晶系
monoclinic
体积
541.39
ų
晶胞参数 a
6.7965
Å
晶胞参数 b
6.7965
Å
晶胞参数 c
12.9727
Å
α 角
107.02
°
β 角
107.02
°
γ 角
93.15
°

组成

元素组成（原子分数）
组成信息
化学式
Zn2Cu2Cl7
Zn
4.00 · 18.2%
Cu
4.00 · 18.2%
Cl
14.00 · 63.6%

能量与稳定性

凸包上方能量
0.0662
eV/atom
形成能
-1.1591
eV/atom
校正后总能量
-64.8063
eV
原始总能量
-64.8062
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0433
eV
费米能级态密度
8.9854
总磁矩
2.0565
μB

其他信息

原型 ID

A2B2C7_657_spg15

分解产物

Cu3Cl4 CuCl2 ZnCl2

计算时间

2023-06-06 11:58:40.020631

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: agm005569009).

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 agm005569009
data_agm005569009
_cell_length_a     6.79654
_cell_length_b     6.79654
_cell_length_c     12.97274
_cell_angle_alpha  107.02077
_cell_angle_beta   107.02077
_cell_angle_gamma  93.14508
_cell_volume       541.39039
_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
  Zn1 Zn 0.18526 0.18962 0.20142 1.00000
  Zn2 Zn 0.18962 0.18526 0.70142 1.00000
  Zn3 Zn 0.81038 0.81474 0.29858 1.00000
  Zn4 Zn 0.81474 0.81038 0.79858 1.00000
  Cu1 Cu 0.39014 0.73339 0.47721 1.00000
  Cu2 Cu 0.26661 0.60986 0.02279 1.00000
  Cu3 Cu 0.73339 0.39014 0.97721 1.00000
  Cu4 Cu 0.60986 0.26661 0.52279 1.00000
  Cl1 Cl 0.02646 0.67903 0.41646 1.00000
  Cl2 Cl 0.07476 0.44793 0.11677 1.00000
  Cl3 Cl 0.44563 0.40055 0.36709 1.00000
  Cl4 Cl 0.90507 0.09493 0.25000 1.00000
  Cl5 Cl 0.67903 0.02646 0.91646 1.00000
  Cl6 Cl 0.44793 0.07476 0.61677 1.00000
  Cl7 Cl 0.40055 0.44563 0.86709 1.00000
  Cl8 Cl 0.59945 0.55437 0.13291 1.00000
  Cl9 Cl 0.55207 0.92524 0.38323 1.00000
  Cl10 Cl 0.32097 0.97354 0.08354 1.00000
  Cl11 Cl 0.09493 0.90507 0.75000 1.00000
  Cl12 Cl 0.55437 0.59945 0.63291 1.00000
  Cl13 Cl 0.92524 0.55207 0.88323 1.00000
  Cl14 Cl 0.97354 0.32097 0.58354 1.00000
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