GeSe3Cl
Alexandria ALEXAlex-ID: agm003718641 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_5441_spg1
GeCl4 Ge4Se9 Se
2022-04-15 18:07:47.498225
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003718641).
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 agm003718641
data_agm003718641
_cell_length_a 7.07852
_cell_length_b 7.47582
_cell_length_c 6.78754
_cell_angle_alpha 102.01688
_cell_angle_beta 102.23665
_cell_angle_gamma 90.49477
_cell_volume 342.80524
_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 0.20516 0.63689 0.66207 1.00000
Ge2 Ge 0.80980 0.74670 0.22420 1.00000
Se1 Se 0.13598 0.40916 0.08779 1.00000
Se2 Se 0.56814 0.90556 0.01003 1.00000
Se3 Se 0.93354 0.45169 0.32872 1.00000
Se4 Se 0.73873 0.91883 0.75261 1.00000
Se5 Se 0.93590 0.59259 0.87361 1.00000
Se6 Se 0.54679 0.75261 0.43227 1.00000
Cl1 Cl 0.35674 0.37969 0.72451 1.00000
Cl2 Cl 0.02546 0.97016 0.41191 1.00000
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