Ge2I3Cl
Alexandria ALEXAlex-ID: agm005687976 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_993_spg12
GeI2 GeCl2
2023-08-17 08:10:40.273455
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005687976).
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
@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...
# 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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