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K5SI2Cl

Alexandria ALEX

Alex-ID: agm005159555 · 空间群: Cmc2_1 (#36)

基础信息

化学式
K5SI2Cl
Alex-ID
agm005159555
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
766.85
ų
晶胞参数 a
4.8967
Å
晶胞参数 b
10.3026
Å
晶胞参数 c
15.6488
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.75
°

组成

元素组成(原子分数)
组成信息
化学式
K5SI2Cl
K
10.00 · 55.6%
S
2.00 · 11.1%
I
4.00 · 22.2%
Cl
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0547
eV/atom
形成能
-1.5320
eV/atom
校正后总能量
-55.5604
eV
原始总能量
-54.2335
eV

电子结构

间接带隙
1.8278
eV
直接带隙
1.8635
eV
费米能级态密度
0.0000
总磁矩
0.2221
μB

其他信息

原型 ID

ABC2D5_220_spg36

分解产物

K2S KI KCl

计算时间

2023-01-19 13:53:32.454893

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: agm005159555).

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 agm005159555
data_agm005159555
_cell_length_a     4.89673
_cell_length_b     10.30257
_cell_length_c     15.64881
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.74766
_cell_volume       766.84908
_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 0.37342 0.74684 0.99452 1.00000
  K2 K 0.69679 0.39358 0.90605 1.00000
  K3 K 0.49382 0.98765 0.77573 1.00000
  K4 K 0.26502 0.53005 0.64543 1.00000
  K5 K 0.92533 0.85066 0.55859 1.00000
  K6 K 0.62658 0.25316 0.49452 1.00000
  K7 K 0.30321 0.60642 0.40605 1.00000
  K8 K 0.50618 0.01235 0.27573 1.00000
  K9 K 0.73498 0.46995 0.14543 1.00000
  K10 K 0.07467 0.14934 0.05859 1.00000
  S1 S 0.77661 0.55322 0.52121 1.00000
  S2 S 0.22339 0.44678 0.02121 1.00000
  I1 I 0.86442 0.72884 0.79275 1.00000
  I2 I 0.08800 0.17600 0.67052 1.00000
  I3 I 0.13558 0.27116 0.29275 1.00000
  I4 I 0.91200 0.82400 0.17052 1.00000
  Cl1 Cl 0.53168 0.06336 0.95917 1.00000
  Cl2 Cl 0.46832 0.93664 0.45917 1.00000
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