FeBr4N
Alexandria ALEXAlex-ID: agm005226975 · 空间群: P2/c (#13)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_3988_spg13
FeBr3 N2 Br
2023-05-10 07:18:04.376234
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005226975).
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 agm005226975
data_agm005226975
_cell_length_a 7.83372
_cell_length_b 13.03971
_cell_length_c 13.83784
_cell_angle_alpha 42.56225
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 956.09730
_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
Fe1 Fe 0.79640 0.33499 0.85991 1.00000
Fe2 Fe 0.20360 0.66501 0.14009 1.00000
Fe3 Fe 0.79640 0.66501 0.64009 1.00000
Fe4 Fe 0.20360 0.33499 0.35991 1.00000
Br1 Br 0.11410 0.17441 0.64369 1.00000
Br2 Br 0.88590 0.82559 0.35631 1.00000
Br3 Br 0.11410 0.82559 0.85631 1.00000
Br4 Br 0.88590 0.17441 0.14369 1.00000
Br5 Br 0.74475 0.11192 0.92910 1.00000
Br6 Br 0.25525 0.88808 0.07090 1.00000
Br7 Br 0.74475 0.88808 0.57090 1.00000
Br8 Br 0.25525 0.11192 0.42910 1.00000
Br9 Br 0.66803 0.47712 0.89248 1.00000
Br10 Br 0.33197 0.52288 0.10752 1.00000
Br11 Br 0.66803 0.52288 0.60752 1.00000
Br12 Br 0.33197 0.47712 0.39248 1.00000
Br13 Br 0.89763 0.34276 0.30720 1.00000
Br14 Br 0.10237 0.65724 0.69280 1.00000
Br15 Br 0.89763 0.65724 0.19280 1.00000
Br16 Br 0.10237 0.34276 0.80720 1.00000
N1 N 0.97924 0.00000 0.75000 1.00000
N2 N 0.02076 0.00000 0.25000 1.00000
N3 N 0.23980 0.50000 0.75000 1.00000
N4 N 0.76020 0.50000 0.25000 1.00000
