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H6ClO2

Alexandria ALEX

Alex-ID: agm005678147 · 空间群: C2/c (#15)

基础信息

化学式
H6ClO2
Alex-ID
agm005678147
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
182.48
ų
晶胞参数 a
7.3317
Å
晶胞参数 b
7.9753
Å
晶胞参数 c
7.3317
Å
α 角
55.77
°
β 角
102.63
°
γ 角
55.77
°

组成

元素组成(原子分数)
组成信息
化学式
H6ClO2
H
12.00 · 66.7%
Cl
2.00 · 11.1%
O
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.2826
eV/atom
形成能
-0.8767
eV/atom
校正后总能量
-76.9973
eV
原始总能量
-74.1882
eV

电子结构

间接带隙
0.1109
eV
直接带隙
0.1986
eV
费米能级态密度
1.2875
总磁矩
0.4556
μB

其他信息

原型 ID

AB2C6_2561_spg15

分解产物

H7ClO2 H7ClO3 H3ClO

计算时间

2023-07-07 10:13:11.245586

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: agm005678147).

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 agm005678147
data_agm005678147
_cell_length_a     7.33171
_cell_length_b     7.97534
_cell_length_c     7.33172
_cell_angle_alpha  55.77485
_cell_angle_beta   102.62884
_cell_angle_gamma  55.77494
_cell_volume       182.48030
_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
  H1 H 0.18200 0.41549 0.26919 1.00000
  H2 H 0.73081 0.08451 0.81800 1.00000
  H3 H 0.81800 0.58451 0.73081 1.00000
  H4 H 0.26919 0.91549 0.18200 1.00000
  H5 H 0.07986 0.39968 0.47095 1.00000
  H6 H 0.52905 0.10032 0.92014 1.00000
  H7 H 0.92014 0.60032 0.52905 1.00000
  H8 H 0.47095 0.89968 0.07986 1.00000
  H9 H 0.34472 0.75638 0.09280 1.00000
  H10 H 0.90720 0.74362 0.65528 1.00000
  H11 H 0.65528 0.24362 0.90720 1.00000
  H12 H 0.09280 0.25638 0.34472 1.00000
  Cl1 Cl 0.09430 0.75000 0.90570 1.00000
  Cl2 Cl 0.90570 0.25000 0.09430 1.00000
  O1 O 0.44371 0.75769 0.21057 1.00000
  O2 O 0.78943 0.74231 0.55629 1.00000
  O3 O 0.55629 0.24231 0.78943 1.00000
  O4 O 0.21057 0.25769 0.44371 1.00000
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