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KCa2Cl5

Alexandria ALEX

Alex-ID: agm005877463 · 空间群: Immm (#71)

基础信息

化学式
KCa2Cl5
Alex-ID
agm005877463
元素数
3
位点数
8
空间群
Immm (#71)
晶系
orthorhombic
体积
220.13
ų
晶胞参数 a
4.2597
Å
晶胞参数 b
7.0192
Å
晶胞参数 c
8.4295
Å
α 角
114.60
°
β 角
104.64
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
KCa2Cl5
K
1.00 · 12.5%
Ca
2.00 · 25.0%
Cl
5.00 · 62.5%

能量与稳定性

凸包上方能量
0.0488
eV/atom
形成能
-2.6266
eV/atom
校正后总能量
-32.3883
eV
原始总能量
-32.3883
eV

电子结构

间接带隙
4.6367
eV
直接带隙
4.6367
eV
费米能级态密度
0.0000
总磁矩
0.0540
μB

其他信息

原型 ID

AB2C5_55_spg71

分解产物

K2Ca3Cl8 CaCl2

计算时间

2023-08-23 17:48:50

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: agm005877463).

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 agm005877463
data_agm005877463
_cell_length_a     4.25973
_cell_length_b     7.01924
_cell_length_c     8.42945
_cell_angle_alpha  114.60451
_cell_angle_beta   104.63554
_cell_angle_gamma  90.00000
_cell_volume       220.13030
_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 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.18388 0.68388 0.36775 1.00000
  Ca2 Ca 0.81612 0.31612 0.63225 1.00000
  Cl1 Cl 0.00000 0.50000 0.00000 1.00000
  Cl2 Cl 0.65698 0.39614 0.31395 1.00000
  Cl3 Cl 0.34302 0.60386 0.68605 1.00000
  Cl4 Cl 0.65698 0.91781 0.31395 1.00000
  Cl5 Cl 0.34302 0.08219 0.68605 1.00000
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