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CsMnCoCl6

Alexandria ALEX

Alex-ID: agm005100310 · 空间群: C2 (#5)

基础信息

化学式
CsMnCoCl6
Alex-ID
agm005100310
元素数
4
位点数
9
空间群
C2 (#5)
晶系
monoclinic
体积
288.37
ų
晶胞参数 a
6.8431
Å
晶胞参数 b
6.4294
Å
晶胞参数 c
7.4575
Å
α 角
84.73
°
β 角
87.53
°
γ 角
61.96
°

组成

元素组成(原子分数)
组成信息
化学式
CsMnCoCl6
Cs
1.00 · 11.1%
Mn
1.00 · 11.1%
Co
1.00 · 11.1%
Cl
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0149
eV/atom
形成能
-1.4765
eV/atom
校正后总能量
-37.9614
eV
原始总能量
-37.9614
eV

电子结构

间接带隙
0.2230
eV
直接带隙
0.2354
eV
费米能级态密度
1.7983
总磁矩
-1.0000
μB

其他信息

原型 ID

ABCD6_14_spg149

分解产物

Cs2MnCl6 MnCl2 CoCl2

计算时间

2022-08-14 02:39:22.097251

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: agm005100310).

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 agm005100310
data_agm005100310
_cell_length_a     6.84314
_cell_length_b     6.42937
_cell_length_c     7.45753
_cell_angle_alpha  84.72642
_cell_angle_beta   87.52739
_cell_angle_gamma  61.95886
_cell_volume       288.36717
_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 0.94147 0.02872 0.00004 1.00000
  Mn1 Mn 0.34422 0.32789 0.50006 1.00000
  Co1 Co 0.76142 0.61927 0.49998 1.00000
  Cl1 Cl 0.01698 0.32303 0.34835 1.00000
  Cl2 Cl 0.37406 0.08160 0.74538 1.00000
  Cl3 Cl 0.58524 0.45334 0.66583 1.00000
  Cl4 Cl 0.01736 0.66000 0.65106 1.00000
  Cl5 Cl 0.37409 0.54449 0.25484 1.00000
  Cl6 Cl 0.58494 0.96171 0.33438 1.00000
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