CuCl3O2

Alexandria ALEX

Alex-ID: agm005263783 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

CuCl3O2

Alex-ID

agm005263783

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

544.73

Å³

晶胞参数 a

7.4312

晶胞参数 b

9.9835

晶胞参数 c

7.4213

α 角

81.64

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

CuCl3O2

4.00 · 16.7%

12.00 · 50.0%

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.2381

eV/atom

形成能

-0.5188

eV/atom

校正后总能量

-83.8022

原始总能量

-78.1839

电子结构

间接带隙

0.0000

直接带隙

0.0029

费米能级态密度

8.8124

总磁矩

3.7744

μB

其他信息

原型 ID

AB2C3_4485_spg14

分解产物

Cu(ClO)2 CuCl2 Cl2O

计算时间

2023-05-10 10:43:19.781419

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: agm005263783).

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

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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 agm005263783
data_agm005263783
_cell_length_a     7.43125
_cell_length_b     9.98347
_cell_length_c     7.42129
_cell_angle_alpha  81.63607
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       544.72650
_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 0.89938 0.50871 0.75416 1.00000
  Cu2 Cu 0.10062 0.49129 0.24584 1.00000
  Cu3 Cu 0.39938 0.49129 0.74584 1.00000
  Cu4 Cu 0.60062 0.50871 0.25416 1.00000
  Cl1 Cl 0.56075 0.67549 0.83064 1.00000
  Cl2 Cl 0.43925 0.32451 0.16936 1.00000
  Cl3 Cl 0.06075 0.32451 0.66936 1.00000
  Cl4 Cl 0.93925 0.67549 0.33064 1.00000
  Cl5 Cl 0.76155 0.01717 0.83236 1.00000
  Cl6 Cl 0.23845 0.98283 0.16764 1.00000
  Cl7 Cl 0.26155 0.98283 0.66764 1.00000
  Cl8 Cl 0.73845 0.01717 0.33236 1.00000
  Cl9 Cl 0.65847 0.39865 0.66825 1.00000
  Cl10 Cl 0.34153 0.60135 0.33175 1.00000
  Cl11 Cl 0.15847 0.60135 0.83175 1.00000
  Cl12 Cl 0.84153 0.39865 0.16825 1.00000
  O1 O 0.63026 0.07063 0.97485 1.00000
  O2 O 0.36974 0.92937 0.02515 1.00000
  O3 O 0.13026 0.92937 0.52515 1.00000
  O4 O 0.86974 0.07063 0.47485 1.00000
  O5 O 0.77310 0.67383 0.77746 1.00000
  O6 O 0.22690 0.32617 0.22254 1.00000
  O7 O 0.27310 0.32617 0.72254 1.00000
  O8 O 0.72690 0.67383 0.27746 1.00000

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