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K2InSnI5

Alexandria ALEX

Alex-ID: agm005155658 · 空间群: Cmc2_1 (#36)

基础信息

化学式
K2InSnI5
Alex-ID
agm005155658
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
841.12
ų
晶胞参数 a
4.7820
Å
晶胞参数 b
10.7531
Å
晶胞参数 c
16.7776
Å
α 角
90.00
°
β 角
90.00
°
γ 角
102.85
°

组成

元素组成(原子分数)
组成信息
化学式
K2InSnI5
K
4.00 · 22.2%
In
2.00 · 11.1%
Sn
2.00 · 11.1%
I
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0361
eV/atom
形成能
-0.8937
eV/atom
校正后总能量
-49.5411
eV
原始总能量
-49.5411
eV

电子结构

间接带隙
1.8224
eV
直接带隙
1.8675
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_210_spg36

分解产物

InI K6SnI8 SnI2

计算时间

2023-01-08 10:19:04.399766

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: agm005155658).

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 agm005155658
data_agm005155658
_cell_length_a     4.78197
_cell_length_b     10.75308
_cell_length_c     16.77764
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.84732
_cell_volume       841.12492
_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 0.87721 0.75441 0.80353 1.00000
  K2 K 0.06918 0.13836 0.63900 1.00000
  K3 K 0.12279 0.24559 0.30353 1.00000
  K4 K 0.93082 0.86164 0.13900 1.00000
  In1 In 0.56362 0.12724 0.94610 1.00000
  In2 In 0.43638 0.87276 0.44610 1.00000
  Sn1 Sn 0.75274 0.50548 0.53632 1.00000
  Sn2 Sn 0.24726 0.49452 0.03632 1.00000
  I1 I 0.39572 0.79144 0.98563 1.00000
  I2 I 0.72499 0.44998 0.90651 1.00000
  I3 I 0.49830 0.99661 0.76066 1.00000
  I4 I 0.23693 0.47386 0.66566 1.00000
  I5 I 0.90002 0.80003 0.58055 1.00000
  I6 I 0.60428 0.20856 0.48563 1.00000
  I7 I 0.27501 0.55002 0.40651 1.00000
  I8 I 0.50170 0.00339 0.26066 1.00000
  I9 I 0.76307 0.52614 0.16566 1.00000
  I10 I 0.09998 0.19997 0.08055 1.00000
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