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K5Ce2Cl12

Alexandria ALEX

Alex-ID: agm005658671 · 空间群: C2/m (#12)

基础信息

化学式
K5Ce2Cl12
Alex-ID
agm005658671
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
680.85
ų
晶胞参数 a
8.4591
Å
晶胞参数 b
9.7227
Å
晶胞参数 c
10.0162
Å
α 角
110.94
°
β 角
90.00
°
γ 角
115.79
°

组成

元素组成(原子分数)
组成信息
化学式
K5Ce2Cl12
K
5.00 · 26.3%
Ce
2.00 · 10.5%
Cl
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.0834
eV/atom
形成能
-2.3460
eV/atom
校正后总能量
-76.9991
eV
原始总能量
-76.9991
eV

电子结构

间接带隙
0.0002
eV
直接带隙
0.0011
eV
费米能级态密度
18.2171
总磁矩
0.8802
μB

其他信息

原型 ID

A2B5C12_68_spg12

分解产物

K2CeCl6 K3CeCl6

计算时间

2023-06-23 05:12:37.736382

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: agm005658671).

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 agm005658671
data_agm005658671
_cell_length_a     8.45912
_cell_length_b     9.72271
_cell_length_c     10.01619
_cell_angle_alpha  110.93591
_cell_angle_beta   89.99999
_cell_angle_gamma  115.78649
_cell_volume       680.84913
_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 0.27374 0.54749 0.58421 1.00000
  K2 K 0.32847 0.65694 0.21975 1.00000
  K3 K 0.00000 0.00000 0.50000 1.00000
  K4 K 0.67153 0.34306 0.78025 1.00000
  K5 K 0.72626 0.45251 0.41579 1.00000
  Ce1 Ce 0.74994 0.00000 0.00000 1.00000
  Ce2 Ce 0.25006 1.00000 1.00000 1.00000
  Cl1 Cl 0.02254 0.04507 0.18708 1.00000
  Cl2 Cl 0.10201 0.68405 0.94167 1.00000
  Cl3 Cl 0.58205 0.68405 0.94167 1.00000
  Cl4 Cl 0.11059 0.71772 0.45063 1.00000
  Cl5 Cl 0.60713 0.71772 0.45063 1.00000
  Cl6 Cl 0.48177 0.96354 0.81100 1.00000
  Cl7 Cl 0.51823 0.03646 0.18900 1.00000
  Cl8 Cl 0.88941 0.28228 0.54937 1.00000
  Cl9 Cl 0.39287 0.28228 0.54937 1.00000
  Cl10 Cl 0.89799 0.31595 0.05833 1.00000
  Cl11 Cl 0.41795 0.31595 0.05833 1.00000
  Cl12 Cl 0.97746 0.95493 0.81292 1.00000
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