Se3BrN5
Alexandria ALEXAlex-ID: agm072785263 · 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
AB3C5_1207_spg1
SeBr4 N2 SeN
2024-09-26 01:17:14.593363
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072785263).
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 agm072785263
data_agm072785263
_cell_length_a 6.09219
_cell_length_b 5.14867
_cell_length_c 10.47269
_cell_angle_alpha 88.79708
_cell_angle_beta 105.59853
_cell_angle_gamma 81.78499
_cell_volume 312.53981
_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 0.04230 0.34166 0.77768 1.00000
Se2 Se 0.77848 0.69896 0.78424 1.00000
Se3 Se 0.51083 0.32674 0.91603 1.00000
Br1 Br 0.89859 0.18748 0.07089 1.00000
N1 N 0.53440 0.62141 0.83131 1.00000
N2 N 0.36163 0.17010 0.50989 1.00000
N3 N 0.85195 0.75638 0.38162 1.00000
N4 N 0.69958 0.66924 0.32622 1.00000
N5 N 0.32224 0.22803 0.40211 1.00000
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