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Cs2KSn2I7

Alexandria ALEX

Alex-ID: agm004592688 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Cs2KSn2I7
Alex-ID
agm004592688
元素数
4
位点数
12
空间群
I4/mmm (#139)
晶系
tetragonal
体积
618.25
ų
晶胞参数 a
6.2528
Å
晶胞参数 b
6.2528
Å
晶胞参数 c
16.4101
Å
α 角
79.11
°
β 角
79.11
°
γ 角
90.01
°

组成

元素组成（原子分数）
组成信息
化学式
Cs2KSn2I7
Cs
2.00 · 16.7%
K
1.00 · 8.3%
Sn
2.00 · 16.7%
I
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0371
eV/atom
形成能
-0.9989
eV/atom
校正后总能量
-33.6583
eV
原始总能量
-33.6583
eV

电子结构

间接带隙
0.8672
eV
直接带隙
0.8672
eV
费米能级态密度
-0.0124
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D7_14_spg139

分解产物

K6SnI8 CsSnI3 Cs4SnI6

计算时间

2022-06-25 13:07:16.084624

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: agm004592688).

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 agm004592688
data_agm004592688
_cell_length_a     6.25276
_cell_length_b     6.25276
_cell_length_c     16.41014
_cell_angle_alpha  79.10762
_cell_angle_beta   79.10762
_cell_angle_gamma  90.00596
_cell_volume       618.25071
_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
  Cs1 Cs 0.81841 0.81841 0.35702 1.00000
  Cs2 Cs 0.18159 0.18159 0.64298 1.00000
  K1 K 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.60168 0.60168 0.79881 1.00000
  Sn2 Sn 0.39832 0.39832 0.20119 1.00000
  I1 I 0.50000 0.50000 0.00000 1.00000
  I2 I 0.30249 0.30249 0.39862 1.00000
  I3 I 0.69751 0.69751 0.60138 1.00000
  I4 I 0.90390 0.40126 0.18961 1.00000
  I5 I 0.40126 0.90390 0.18961 1.00000
  I6 I 0.59874 0.09610 0.81039 1.00000
  I7 I 0.09610 0.59874 0.81039 1.00000
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