Sb2Se3I
Alexandria ALEXAlex-ID: agm005697971 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_2203_spg166
SbSeI Sb2Se3 Se
2023-08-24 21:16:28.834281
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005697971).
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 agm005697971
data_agm005697971
_cell_length_a 8.03070
_cell_length_b 8.03070
_cell_length_c 8.50624
_cell_angle_alpha 61.83289
_cell_angle_beta 61.83291
_cell_angle_gamma 59.99997
_cell_volume 398.31011
_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
Sb1 Sb 0.00000 0.00000 0.00000 1.00000
Sb2 Sb 0.50000 0.00000 0.00000 1.00000
Sb3 Sb 0.50000 0.50000 0.00000 1.00000
Sb4 Sb 0.00000 0.50000 0.00000 1.00000
Se1 Se 0.23853 0.75192 0.77103 1.00000
Se2 Se 0.75192 0.23853 0.77103 1.00000
Se3 Se 0.23852 0.23852 0.77103 1.00000
Se4 Se 0.24808 0.76147 0.22897 1.00000
Se5 Se 0.76147 0.24808 0.22897 1.00000
Se6 Se 0.76148 0.76148 0.22897 1.00000
I1 I 0.23757 0.23757 0.28727 1.00000
I2 I 0.76243 0.76243 0.71273 1.00000
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