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In3Ge2I7

Alexandria ALEX

Alex-ID: agm101722397 · 空间群: P1 (#1)

基础信息

化学式
In3Ge2I7
Alex-ID
agm101722397
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
552.71
ų
晶胞参数 a
7.7300
Å
晶胞参数 b
7.6201
Å
晶胞参数 c
11.9710
Å
α 角
68.36
°
β 角
74.63
°
γ 角
57.83
°

组成

元素组成(原子分数)
组成信息
化学式
In3Ge2I7
In
3.00 · 25.0%
Ge
2.00 · 16.7%
I
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0961
eV/atom
形成能
-0.3107
eV/atom
校正后总能量
-32.1229
eV
原始总能量
-32.1229
eV

电子结构

间接带隙
1.3699
eV
直接带隙
1.4396
eV
费米能级态密度
-0.0004
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C7_319_spg12

分解产物

InI2 GeI2 Ge

计算时间

2025-05-16 11:21:37

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: agm101722397).

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 agm101722397
data_agm101722397
_cell_length_a     7.73003
_cell_length_b     7.62013
_cell_length_c     11.97098
_cell_angle_alpha  68.36447
_cell_angle_beta   74.62914
_cell_angle_gamma  57.83080
_cell_volume       552.70998
_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 0.98108 0.04267 0.00772 1.00000
  In2 In 0.56005 0.79529 0.42436 1.00000
  In3 In 0.32404 0.13022 0.61434 1.00000
  Ge1 Ge 0.83995 0.61124 0.90410 1.00000
  Ge2 Ge 0.19990 0.31971 0.07912 1.00000
  I1 I 0.58392 0.35402 0.49619 1.00000
  I2 I 0.87932 0.65417 0.18066 1.00000
  I3 I 0.18095 0.97929 0.26296 1.00000
  I4 I 0.50585 0.33139 0.14112 1.00000
  I5 I 0.12084 0.75470 0.80869 1.00000
  I6 I 0.84121 0.51608 0.70199 1.00000
  I7 I 0.48288 0.01123 0.87876 1.00000
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