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CdClO

Alexandria ALEX

Alex-ID: agm005688012 · 空间群: C2/m (#12)

基础信息

化学式
CdClO
Alex-ID
agm005688012
元素数
3
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
125.58
ų
晶胞参数 a
3.7523
Å
晶胞参数 b
4.0987
Å
晶胞参数 c
9.3807
Å
α 角
82.73
°
β 角
78.46
°
γ 角
62.76
°

组成

元素组成(原子分数)
组成信息
化学式
CdClO
Cd
2.00 · 33.3%
Cl
2.00 · 33.3%
O
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0683
eV/atom
形成能
-1.2508
eV/atom
校正后总能量
-21.7758
eV
原始总能量
-20.3712
eV

电子结构

间接带隙
1.7005
eV
直接带隙
2.0275
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_184_spg12

分解产物

Cd3(ClO)2 Cd(ClO)2

计算时间

2023-06-18 04:02:57.182004

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: agm005688012).

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 agm005688012
data_agm005688012
_cell_length_a     3.75235
_cell_length_b     4.09869
_cell_length_c     9.38073
_cell_angle_alpha  82.72720
_cell_angle_beta   78.46300
_cell_angle_gamma  62.75783
_cell_volume       125.57674
_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
  Cd1 Cd 0.61285 0.61022 0.16407 1.00000
  Cd2 Cd 0.38715 0.38978 0.83593 1.00000
  Cl1 Cl 0.23597 0.21898 0.30907 1.00000
  Cl2 Cl 0.76403 0.78102 0.69093 1.00000
  O1 O 0.91521 0.19572 0.97388 1.00000
  O2 O 0.08479 0.80428 0.02612 1.00000
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