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CsSrMnCl6

Alexandria ALEX

Alex-ID: agm005100312 · 空间群: C2 (#5)

基础信息

化学式
CsSrMnCl6
Alex-ID
agm005100312
元素数
4
位点数
9
空间群
C2 (#5)
晶系
monoclinic
体积
327.79
ų
晶胞参数 a
6.9161
Å
晶胞参数 b
7.3303
Å
晶胞参数 c
7.6197
Å
α 角
92.08
°
β 角
91.18
°
γ 角
58.12
°

组成

元素组成(原子分数)
组成信息
化学式
CsSrMnCl6
Cs
1.00 · 11.1%
Sr
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
0.0416
eV/atom
形成能
-2.0921
eV/atom
校正后总能量
-38.0672
eV
原始总能量
-38.0672
eV

电子结构

间接带隙
0.5662
eV
直接带隙
0.5831
eV
费米能级态密度
-0.1137
总磁矩
4.0000
μB

其他信息

原型 ID

ABCD6_14_spg149

分解产物

Cs2MnCl6 SrCl2 MnCl2

计算时间

2022-08-14 05:28:37.910249

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: agm005100312).

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 agm005100312
data_agm005100312
_cell_length_a     6.91613
_cell_length_b     7.33025
_cell_length_c     7.61967
_cell_angle_alpha  92.08091
_cell_angle_beta   91.17926
_cell_angle_gamma  58.11543
_cell_volume       327.79146
_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 0.99240 0.00384 0.99922 1.00000
  Sr1 Sr 0.63559 0.68271 0.49941 1.00000
  Mn1 Mn 0.33463 0.33253 0.50009 1.00000
  Cl1 Cl 0.05550 0.33803 0.32480 1.00000
  Cl2 Cl 0.35600 0.04460 0.71807 1.00000
  Cl3 Cl 0.60882 0.34388 0.67182 1.00000
  Cl4 Cl 0.05651 0.60403 0.67623 1.00000
  Cl5 Cl 0.35230 0.60148 0.28275 1.00000
  Cl6 Cl 0.60799 0.04896 0.32753 1.00000
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