CsCoH4Cl3O2

Alexandria ALEX

Alex-ID: agm006316985 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

CsCoH4Cl3O2

Alex-ID

agm006316985

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

399.94

Å³

晶胞参数 a

6.3288

晶胞参数 b

6.3288

晶胞参数 c

11.2135

α 角

70.68

β 角

70.68

γ 角

82.84

组成

元素组成（原子分数）

组成信息

化学式

CsCoH4Cl3O2

2.00 · 9.1%

8.00 · 36.4%

6.00 · 27.3%

4.00 · 18.2%

能量与稳定性

凸包上方能量

0.0129

eV/atom

形成能

-1.4915

eV/atom

校正后总能量

-102.0467

原始总能量

-95.4896

电子结构

间接带隙

2.8842

直接带隙

2.9261

费米能级态密度

0.0000

总磁矩

5.8685

μB

其他信息

原型 ID

ABC2D3E4_30_spg12

分解产物

CsCoH4Cl3O2

计算时间

2024-02-27 14:01:12.673548

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: agm006316985).

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 agm006316985
data_agm006316985
_cell_length_a     6.32884
_cell_length_b     6.32884
_cell_length_c     11.21349
_cell_angle_alpha  70.68334
_cell_angle_beta   70.68334
_cell_angle_gamma  82.83676
_cell_volume       399.94185
_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 0.25582 0.25582 0.42734 1.00000
  Cs2 Cs 0.74418 0.74418 0.57266 1.00000
  Co1 Co 0.02449 0.02449 0.15420 1.00000
  Co2 Co 0.97551 0.97551 0.84580 1.00000
  H1 H 0.57536 0.76643 0.96568 1.00000
  H2 H 0.42464 0.23357 0.03432 1.00000
  H3 H 0.76643 0.57536 0.96568 1.00000
  H4 H 0.23357 0.42464 0.03432 1.00000
  H5 H 0.81568 0.62695 0.25106 1.00000
  H6 H 0.18432 0.37305 0.74894 1.00000
  H7 H 0.62695 0.81568 0.25106 1.00000
  H8 H 0.37305 0.18432 0.74894 1.00000
  Cl1 Cl 0.20651 0.79349 0.00000 1.00000
  Cl2 Cl 0.79349 0.20651 0.00000 1.00000
  Cl3 Cl 0.82889 0.25719 0.29737 1.00000
  Cl4 Cl 0.17111 0.74281 0.70263 1.00000
  Cl5 Cl 0.25719 0.82889 0.29737 1.00000
  Cl6 Cl 0.74281 0.17111 0.70263 1.00000
  O1 O 0.73451 0.73451 0.96000 1.00000
  O2 O 0.26549 0.26549 0.04000 1.00000
  O3 O 0.77727 0.77727 0.26247 1.00000
  O4 O 0.22273 0.22273 0.73753 1.00000

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