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K2SnHI5

Alexandria ALEX

Alex-ID: agm005155271 · 空间群: Cmc2_1 (#36)

基础信息

化学式
K2SnHI5
Alex-ID
agm005155271
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
722.53
ų
晶胞参数 a
4.7910
Å
晶胞参数 b
10.7900
Å
晶胞参数 c
14.3345
Å
α 角
90.00
°
β 角
90.00
°
γ 角
102.83
°

组成

元素组成(原子分数)
组成信息
化学式
K2SnHI5
K
4.00 · 22.2%
Sn
2.00 · 11.1%
H
2.00 · 11.1%
I
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0460
eV/atom
形成能
-0.8105
eV/atom
校正后总能量
-48.9843
eV
原始总能量
-48.9843
eV

电子结构

间接带隙
2.0369
eV
直接带隙
2.2334
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_217_spg36

分解产物

Sn(HI)2 KI SnI4

计算时间

2023-01-07 21:56:45.749303

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: agm005155271).

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 agm005155271
data_agm005155271
_cell_length_a     4.79103
_cell_length_b     10.79001
_cell_length_c     14.33447
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.82726
_cell_volume       722.53108
_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 0.85814 0.71628 0.84297 1.00000
  K2 K 0.12392 0.24783 0.68786 1.00000
  K3 K 0.14186 0.28372 0.34297 1.00000
  K4 K 0.87608 0.75217 0.18786 1.00000
  Sn1 Sn 0.81912 0.63825 0.52088 1.00000
  Sn2 Sn 0.18088 0.36175 0.02088 1.00000
  H1 H 0.51804 0.03607 0.89444 1.00000
  H2 H 0.48196 0.96393 0.39444 1.00000
  I1 I 0.34314 0.68629 0.01771 1.00000
  I2 I 0.68572 0.37144 0.86565 1.00000
  I3 I 0.49254 0.98507 0.78539 1.00000
  I4 I 0.30205 0.60410 0.67180 1.00000
  I5 I 0.96203 0.92407 0.53727 1.00000
  I6 I 0.65686 0.31371 0.51771 1.00000
  I7 I 0.31428 0.62856 0.36565 1.00000
  I8 I 0.50746 0.01493 0.28539 1.00000
  I9 I 0.69795 0.39590 0.17180 1.00000
  I10 I 0.03797 0.07593 0.03727 1.00000
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