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K2SbCl6

Alexandria ALEX

Alex-ID: agm017156448 · 空间群: P2_1/c (#14)

基础信息

化学式
K2SbCl6
Alex-ID
agm017156448
元素数
3
位点数
18
空间群
P2_1/c (#14)
晶系
monoclinic
体积
572.77
ų
晶胞参数 a
7.3014
Å
晶胞参数 b
7.7729
Å
晶胞参数 c
12.3089
Å
α 角
90.00
°
β 角
124.92
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
K2SbCl6
K
4.00 · 22.2%
Sb
2.00 · 11.1%
Cl
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0124
eV/atom
形成能
-1.7152
eV/atom
校正后总能量
-58.5725
eV
原始总能量
-58.5725
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0015
eV
费米能级态密度
11.2716
总磁矩
0.0105
μB

其他信息

原型 ID

AB2C6_479_spg14

分解产物

KSbCl6 K3SbCl6

计算时间

2025-01-04 03:05:49

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: agm017156448).

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 agm017156448
data_agm017156448
_cell_length_a     7.30145
_cell_length_b     7.77288
_cell_length_c     12.30886
_cell_angle_alpha  90.00000
_cell_angle_beta   124.92275
_cell_angle_gamma  90.00000
_cell_volume       572.77295
_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 0.22935 0.42272 0.24927 1.00000
  K2 K 0.77065 0.92272 0.25073 1.00000
  K3 K 0.22935 0.07728 0.74927 1.00000
  K4 K 0.77065 0.57728 0.75073 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Sb2 Sb 0.50000 0.00000 0.50000 1.00000
  Cl1 Cl 0.66288 0.98437 0.74531 1.00000
  Cl2 Cl 0.28289 0.72335 0.46217 1.00000
  Cl3 Cl 0.82747 0.67887 0.04151 1.00000
  Cl4 Cl 0.17253 0.17887 0.45849 1.00000
  Cl5 Cl 0.71711 0.22335 0.03783 1.00000
  Cl6 Cl 0.33712 0.48437 0.75469 1.00000
  Cl7 Cl 0.33712 0.01563 0.25469 1.00000
  Cl8 Cl 0.71711 0.27665 0.53783 1.00000
  Cl9 Cl 0.17253 0.32113 0.95849 1.00000
  Cl10 Cl 0.82747 0.82113 0.54151 1.00000
  Cl11 Cl 0.28289 0.77665 0.96217 1.00000
  Cl12 Cl 0.66288 0.51563 0.24531 1.00000
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