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KRb2Cl3

Alexandria ALEX

Alex-ID: agm040669673 · 空间群: C2/m (#12)

基础信息

化学式
KRb2Cl3
Alex-ID
agm040669673
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
429.13
ų
晶胞参数 a
10.4166
Å
晶胞参数 b
10.4166
Å
晶胞参数 c
9.3266
Å
α 角
76.99
°
β 角
103.01
°
γ 角
154.16
°

组成

元素组成(原子分数)
组成信息
化学式
KRb2Cl3
K
2.00 · 16.7%
Rb
4.00 · 33.3%
Cl
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0036
eV/atom
形成能
-2.2404
eV/atom
校正后总能量
-40.4823
eV
原始总能量
-40.4823
eV

电子结构

间接带隙
4.9027
eV
直接带隙
4.9027
eV
费米能级态密度
0.0000
总磁矩
-0.0001
μB

其他信息

原型 ID

AB2C3_4637_spg74

分解产物

RbCl KCl

计算时间

2024-12-21 00:04:07

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: agm040669673).

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 agm040669673
data_agm040669673
_cell_length_a     10.41664
_cell_length_b     10.41664
_cell_length_c     9.32665
_cell_angle_alpha  76.99152
_cell_angle_beta   103.00848
_cell_angle_gamma  154.16216
_cell_volume       429.13327
_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 0.16792 0.83208 0.33549 1.00000
  K2 K 0.83208 0.16792 0.66451 1.00000
  Rb1 Rb 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.50000 0.50000 0.50000 1.00000
  Rb3 Rb 0.16608 0.83392 0.83250 1.00000
  Rb4 Rb 0.83392 0.16608 0.16750 1.00000
  Cl1 Cl 0.66746 0.33254 0.09257 1.00000
  Cl2 Cl 0.33065 0.66935 0.42304 1.00000
  Cl3 Cl 0.33254 0.66746 0.90743 1.00000
  Cl4 Cl 0.99646 0.00354 0.74765 1.00000
  Cl5 Cl 0.00354 0.99646 0.25235 1.00000
  Cl6 Cl 0.66935 0.33065 0.57696 1.00000
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