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KMg2Cl6

Alexandria ALEX

Alex-ID: agm097690964 · 空间群: Cm (#8)

基础信息

化学式
KMg2Cl6
Alex-ID
agm097690964
元素数
3
位点数
9
空间群
Cm (#8)
晶系
monoclinic
体积
273.95
ų
晶胞参数 a
6.4417
Å
晶胞参数 b
5.1039
Å
晶胞参数 c
9.6358
Å
α 角
74.68
°
β 角
107.11
°
γ 角
113.39
°

组成

元素组成(原子分数)
组成信息
化学式
KMg2Cl6
K
1.00 · 11.1%
Mg
2.00 · 22.2%
Cl
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.1160
eV/atom
形成能
-1.9625
eV/atom
校正后总能量
-29.4771
eV
原始总能量
-29.4771
eV

电子结构

间接带隙
0.7530
eV
直接带隙
0.8669
eV
费米能级态密度
-0.1927
总磁矩
0.8771
μB

其他信息

原型 ID

AB2C6_13_spg12

分解产物

KCl3 K2Mg3Cl8 MgCl2

计算时间

2025-04-08 13:30:31

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: agm097690964).

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 agm097690964
data_agm097690964
_cell_length_a     6.44165
_cell_length_b     5.10393
_cell_length_c     9.63583
_cell_angle_alpha  74.67785
_cell_angle_beta   107.10824
_cell_angle_gamma  113.38877
_cell_volume       273.95192
_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
  K1 K 0.44042 0.70714 0.11024 1.00000
  Mg1 Mg 0.70915 0.50872 0.77565 1.00000
  Mg2 Mg 0.28869 0.89873 0.57435 1.00000
  Cl1 Cl 0.67362 0.36953 0.01923 1.00000
  Cl2 Cl 0.35769 0.43130 0.57844 1.00000
  Cl3 Cl 0.91736 0.80294 0.38984 1.00000
  Cl4 Cl 0.11979 0.70729 0.79025 1.00000
  Cl5 Cl 0.30183 0.04268 0.29979 1.00000
  Cl6 Cl 0.69142 0.03166 0.71220 1.00000
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