HSeI
Alexandria ALEXAlex-ID: agm005614865 · 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_10942_spg2
H2SeI2 Se
2023-06-19 10:27:12.419214
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005614865).
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 agm005614865
data_agm005614865
_cell_length_a 5.87813
_cell_length_b 11.20742
_cell_length_c 12.60125
_cell_angle_alpha 83.15891
_cell_angle_beta 137.27980
_cell_angle_gamma 119.88363
_cell_volume 443.19891
_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
H1 H 0.74027 0.21992 0.46564 1.00000
H2 H 0.38302 0.27660 0.52159 1.00000
H3 H 0.61698 0.72340 0.47841 1.00000
H4 H 0.25973 0.78008 0.53436 1.00000
Se1 Se 0.10038 0.71859 0.04329 1.00000
Se2 Se 0.31520 0.77317 0.94494 1.00000
Se3 Se 0.68480 0.22683 0.05506 1.00000
Se4 Se 0.89962 0.28141 0.95671 1.00000
I1 I 0.11085 0.59976 0.35521 1.00000
I2 I 0.63004 0.09291 0.34857 1.00000
I3 I 0.36996 0.90709 0.65143 1.00000
I4 I 0.88914 0.40024 0.64479 1.00000
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