H4SeI
Alexandria ALEXAlex-ID: agm005771701 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_2542_spg8
H3Se H9I H3SeI
2023-07-10 18:23:32.345574
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005771701).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005771701
data_agm005771701
_cell_length_a 7.73572
_cell_length_b 8.83114
_cell_length_c 8.83101
_cell_angle_alpha 37.35407
_cell_angle_beta 27.32669
_cell_angle_gamma 27.32673
_cell_volume 127.09199
_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 0.59994 0.04796 0.54394 1.00000
H2 H 0.28325 0.98155 0.35241 1.00000
H3 H 0.28323 0.35642 0.97754 1.00000
H4 H 0.59993 0.54796 0.04395 1.00000
Se1 Se 0.64548 0.03443 0.03041 1.00000
I1 I 0.09936 0.54798 0.54396 1.00000
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