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KSeI3

Alexandria ALEX

Alex-ID: agm005753667 · 空间群: P2_1/c (#14)

基础信息

化学式
KSeI3
Alex-ID
agm005753667
元素数
3
位点数
20
空间群
P2_1/c (#14)
晶系
monoclinic
体积
1,098.52
ų
晶胞参数 a
6.0841
Å
晶胞参数 b
6.9641
Å
晶胞参数 c
27.5674
Å
α 角
109.87
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
KSeI3
K
4.00 · 20.0%
Se
4.00 · 20.0%
I
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.1487
eV/atom
形成能
-0.4542
eV/atom
校正后总能量
-46.0573
eV
原始总能量
-46.0573
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0105
eV
费米能级态密度
12.2273
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_8144_spg14

分解产物

SeI3 Se KI

计算时间

2023-07-04 13:33:03.348845

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: agm005753667).

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 agm005753667
data_agm005753667
_cell_length_a     6.08406
_cell_length_b     6.96414
_cell_length_c     27.56744
_cell_angle_alpha  109.86687
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1098.52201
_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 0.74784 0.80733 0.11936 1.00000
  K2 K 0.25216 0.19267 0.88064 1.00000
  K3 K 0.24784 0.19267 0.38064 1.00000
  K4 K 0.75216 0.80733 0.61936 1.00000
  Se1 Se 0.17071 0.94703 0.50107 1.00000
  Se2 Se 0.82929 0.05297 0.49893 1.00000
  Se3 Se 0.67071 0.05297 0.99893 1.00000
  Se4 Se 0.32929 0.94703 0.00107 1.00000
  I1 I 0.00400 0.03335 0.24979 1.00000
  I2 I 0.99600 0.96665 0.75021 1.00000
  I3 I 0.50400 0.96665 0.25021 1.00000
  I4 I 0.49600 0.03335 0.74979 1.00000
  I5 I 0.38874 0.71469 0.39951 1.00000
  I6 I 0.61126 0.28531 0.60049 1.00000
  I7 I 0.88874 0.28531 0.10049 1.00000
  I8 I 0.11126 0.71469 0.89951 1.00000
  I9 I 0.25513 0.64925 0.55408 1.00000
  I10 I 0.74487 0.35075 0.44592 1.00000
  I11 I 0.75513 0.35075 0.94592 1.00000
  I12 I 0.24487 0.64925 0.05408 1.00000
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