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InGa2SnI8

Alexandria ALEX

Alex-ID: agm004882402 · 空间群: P-3 (#147)

Alexandria Database API

基础信息

化学式
InGa2SnI8
Alex-ID
agm004882402
元素数
4
位点数
12
空间群
P-3 (#147)
晶系
trigonal
体积
539.94
ų
晶胞参数 a
7.5722
Å
晶胞参数 b
7.5722
Å
晶胞参数 c
10.8734
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
InGa2SnI8
In
1.00 · 8.3%
Ga
2.00 · 16.7%
Sn
1.00 · 8.3%
I
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1227
eV/atom
形成能
-0.3706
eV/atom
校正后总能量
-29.6795
eV
原始总能量
-29.6795
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.5827
总磁矩
0.0001
μB

其他信息

原型 ID

ABC2D8_320_spg147

分解产物

Ga2SnI8 InGaI3 SnI2

计算时间

2022-12-23 05:34:55.778169

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: agm004882402).

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 agm004882402
data_agm004882402
_cell_length_a     7.57225
_cell_length_b     7.57225
_cell_length_c     10.87338
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       539.93890
_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
  In1 In 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.66667 0.33333 0.23299 1.00000
  Ga2 Ga 0.33333 0.66667 0.76701 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  I1 I 0.33333 0.66667 0.00765 1.00000
  I2 I 0.32535 0.32632 0.31160 1.00000
  I3 I 0.67368 0.99903 0.31160 1.00000
  I4 I 0.66667 0.33333 0.99235 1.00000
  I5 I 0.32632 0.00097 0.68840 1.00000
  I6 I 0.67465 0.67368 0.68840 1.00000
  I7 I 0.99903 0.32535 0.68840 1.00000
  I8 I 0.00097 0.67465 0.31160 1.00000
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