SeIBr
Alexandria ALEXAlex-ID: agm002018554 · 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
ABC_6884_spg1
SeI3Br SeBr
2021-11-13 06:04:10.318461
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002018554).
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 agm002018554
data_agm002018554
_cell_length_a 6.89296
_cell_length_b 6.89017
_cell_length_c 6.97038
_cell_angle_alpha 88.00922
_cell_angle_beta 85.44524
_cell_angle_gamma 83.22037
_cell_volume 327.58784
_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 0.12103 0.35224 0.38375 1.00000
Se2 Se 0.42390 0.42936 0.45037 1.00000
I1 I 0.48338 0.03461 0.23513 1.00000
I2 I 0.49065 0.68683 0.03799 1.00000
Br1 Br 0.89528 0.61900 0.50583 1.00000
Br2 Br 0.46749 0.29037 0.77614 1.00000
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