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CsMgMnCl6

Alexandria ALEX

Alex-ID: agm005100265 · 空间群: C2 (#5)

基础信息

化学式
CsMgMnCl6
Alex-ID
agm005100265
元素数
4
位点数
9
空间群
C2 (#5)
晶系
monoclinic
体积
284.37
ų
晶胞参数 a
6.3727
Å
晶胞参数 b
6.6682
Å
晶胞参数 c
7.8593
Å
α 角
92.35
°
β 角
91.22
°
γ 角
58.45
°

组成

元素组成(原子分数)
组成信息
化学式
CsMgMnCl6
Cs
1.00 · 11.1%
Mg
1.00 · 11.1%
Mn
1.00 · 11.1%
Cl
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0182
eV/atom
形成能
-1.9064
eV/atom
校正后总能量
-36.3013
eV
原始总能量
-36.3013
eV

电子结构

间接带隙
0.4942
eV
直接带隙
0.5362
eV
费米能级态密度
-0.0400
总磁矩
4.0000
μB

其他信息

原型 ID

ABCD6_77_spg149

分解产物

Mg3MnCl8 Cs2MnCl6 MnCl2

计算时间

2022-12-16 20:26:58.072602

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: agm005100265).

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 agm005100265
data_agm005100265
_cell_length_a     6.37266
_cell_length_b     6.66816
_cell_length_c     7.85933
_cell_angle_alpha  92.34778
_cell_angle_beta   91.21969
_cell_angle_gamma  58.44973
_cell_volume       284.36734
_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 0.98701 0.00650 0.00000 1.00000
  Mg1 Mg 0.64297 0.67849 0.50003 1.00000
  Mn1 Mn 0.33218 0.33392 0.49994 1.00000
  Cl1 Cl 0.02050 0.36841 0.32522 1.00000
  Cl2 Cl 0.37678 0.00082 0.69598 1.00000
  Cl3 Cl 0.62142 0.36326 0.66568 1.00000
  Cl4 Cl 0.02037 0.61109 0.67473 1.00000
  Cl5 Cl 0.37690 0.62235 0.30399 1.00000
  Cl6 Cl 0.62162 0.01522 0.33434 1.00000
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