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KCl

Alexandria ALEX

Alex-ID: agm005447426 · 空间群: Imm2 (#44)

基础信息

化学式
KCl
Alex-ID
agm005447426
元素数
2
位点数
6
空间群
Imm2 (#44)
晶系
orthorhombic
体积
210.47
ų
晶胞参数 a
8.0349
Å
晶胞参数 b
8.0349
Å
晶胞参数 c
7.6801
Å
α 角
61.40
°
β 角
61.40
°
γ 角
29.24
°

组成

元素组成(原子分数)
组成信息
化学式
KCl
K
3.00 · 50.0%
Cl
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.0675
eV/atom
形成能
-2.1851
eV/atom
校正后总能量
-20.1788
eV
原始总能量
-20.1788
eV

电子结构

间接带隙
4.6109
eV
直接带隙
4.6140
eV
费米能级态密度
0.0000
总磁矩
0.1116
μB

其他信息

原型 ID

AB_117_spg160

分解产物

KCl

计算时间

2023-03-23 23:56:09.088316

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: agm005447426).

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 agm005447426
data_agm005447426
_cell_length_a     8.03487
_cell_length_b     8.03487
_cell_length_c     7.68013
_cell_angle_alpha  61.39572
_cell_angle_beta   61.39572
_cell_angle_gamma  29.23978
_cell_volume       210.46964
_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 0.90531 0.90531 0.16616 1.00000
  K2 K 0.05581 0.05581 0.52289 1.00000
  K3 K 0.20583 0.20583 0.86536 1.00000
  Cl1 Cl 0.40290 0.40290 0.85972 1.00000
  Cl2 Cl 0.55544 0.55544 0.19822 1.00000
  Cl3 Cl 0.70806 0.70806 0.55432 1.00000
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