SeICl
Alexandria ALEXAlex-ID: agm005607905 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_10821_spg2
SeI3 Se SeCl4
2023-06-19 08:23:23.020258
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005607905).
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 agm005607905
data_agm005607905
_cell_length_a 5.22422
_cell_length_b 9.26561
_cell_length_c 7.90172
_cell_angle_alpha 63.67723
_cell_angle_beta 126.63279
_cell_angle_gamma 121.27975
_cell_volume 257.29472
_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
Se1 Se 0.21968 0.30463 0.22423 1.00000
Se2 Se 0.02046 0.00868 0.39287 1.00000
I1 I 0.44241 0.92918 0.05135 1.00000
I2 I 0.79783 0.38410 0.56582 1.00000
Cl1 Cl 0.80020 0.84692 0.65265 1.00000
Cl2 Cl 0.44003 0.46646 0.96445 1.00000
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