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Ge2I3Cl

Alexandria ALEX

Alex-ID: agm005687976 · 空间群: C2/m (#12)

基础信息

化学式
Ge2I3Cl
Alex-ID
agm005687976
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
474.97
ų
晶胞参数 a
4.2151
Å
晶胞参数 b
10.0197
Å
晶胞参数 c
11.7408
Å
α 角
92.78
°
β 角
79.66
°
γ 角
77.86
°

组成

元素组成(原子分数)
组成信息
化学式
Ge2I3Cl
Ge
4.00 · 33.3%
I
6.00 · 50.0%
Cl
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0136
eV/atom
形成能
-0.5276
eV/atom
校正后总能量
-36.6096
eV
原始总能量
-36.6096
eV

电子结构

间接带隙
1.9719
eV
直接带隙
2.2000
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_993_spg12

分解产物

GeI2 GeCl2

计算时间

2023-08-17 08:10:40.273455

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: agm005687976).

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 agm005687976
data_agm005687976
_cell_length_a     4.21506
_cell_length_b     10.01968
_cell_length_c     11.74082
_cell_angle_alpha  92.78211
_cell_angle_beta   79.65907
_cell_angle_gamma  77.85782
_cell_volume       474.96627
_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
  Ge1 Ge 0.88233 0.35245 0.88288 1.00000
  Ge2 Ge 0.11767 0.64755 0.11712 1.00000
  Ge3 Ge 0.62283 0.12118 0.63317 1.00000
  Ge4 Ge 0.37717 0.87882 0.36683 1.00000
  I1 I 0.06524 0.05626 0.81327 1.00000
  I2 I 0.93476 0.94374 0.18673 1.00000
  I3 I 0.69362 0.67461 0.93815 1.00000
  I4 I 0.30638 0.32539 0.06185 1.00000
  I5 I 0.82491 0.81310 0.53708 1.00000
  I6 I 0.17509 0.18690 0.46292 1.00000
  Cl1 Cl 0.44981 0.37364 0.72673 1.00000
  Cl2 Cl 0.55019 0.62636 0.27327 1.00000
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