MnPdBr6
Alexandria ALEXAlex-ID: agm005807328 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6_752_spg12
MnBr3 PdBr2 Br
2023-07-24 23:49:44.969279
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005807328).
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 agm005807328
data_agm005807328
_cell_length_a 7.01759
_cell_length_b 6.67515
_cell_length_c 6.67515
_cell_angle_alpha 116.77569
_cell_angle_beta 104.26478
_cell_angle_gamma 104.26477
_cell_volume 246.39221
_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 0.00000 0.00000 0.00000 1.00000
Pd1 Pd 0.50000 0.50000 0.50000 1.00000
Br1 Br 0.74478 0.59071 0.89349 1.00000
Br2 Br 0.74478 0.89349 0.59071 1.00000
Br3 Br 0.25522 0.10651 0.40929 1.00000
Br4 Br 0.25522 0.40929 0.10651 1.00000
Br5 Br 0.79860 0.19845 0.19845 1.00000
Br6 Br 0.20140 0.80155 0.80155 1.00000
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