Mn2In2Br7
Alexandria ALEXAlex-ID: agm005570697 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C7_571_spg15
In2Br3 MnBr2
2023-06-04 21:32:22.081955
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005570697).
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 agm005570697
data_agm005570697
_cell_length_a 7.93614
_cell_length_b 7.93614
_cell_length_c 13.68402
_cell_angle_alpha 96.56123
_cell_angle_beta 96.56125
_cell_angle_gamma 103.45411
_cell_volume 823.81307
_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
Mn1 Mn 0.20956 0.23931 0.20853 1.00000
Mn2 Mn 0.23931 0.20956 0.70853 1.00000
Mn3 Mn 0.76069 0.79044 0.29147 1.00000
Mn4 Mn 0.79044 0.76069 0.79147 1.00000
In1 In 0.30475 0.69756 0.51154 1.00000
In2 In 0.30244 0.69525 0.98846 1.00000
In3 In 0.69756 0.30475 0.01154 1.00000
In4 In 0.69525 0.30244 0.48846 1.00000
Br1 Br 0.92396 0.62710 0.39180 1.00000
Br2 Br 0.09601 0.45235 0.11765 1.00000
Br3 Br 0.37995 0.38530 0.37155 1.00000
Br4 Br 0.91546 0.08454 0.25000 1.00000
Br5 Br 0.62710 0.92396 0.89180 1.00000
Br6 Br 0.45235 0.09601 0.61765 1.00000
Br7 Br 0.38530 0.37995 0.87155 1.00000
Br8 Br 0.61470 0.62005 0.12845 1.00000
Br9 Br 0.54765 0.90399 0.38235 1.00000
Br10 Br 0.37290 0.07604 0.10820 1.00000
Br11 Br 0.08454 0.91546 0.75000 1.00000
Br12 Br 0.62005 0.61470 0.62845 1.00000
Br13 Br 0.90399 0.54765 0.88235 1.00000
Br14 Br 0.07604 0.37290 0.60820 1.00000
