MnRe22
Alexandria ALEXAlex-ID: agm006228366 · 空间群: Fd-3m (#227)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB22_0_spg227
Mn7Re6 Re
2023-11-03 10:34:14
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006228366).
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 agm006228366
data_agm006228366
_cell_length_a 10.04338
_cell_length_b 10.04338
_cell_length_c 10.04338
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 716.34961
_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 0.12500 0.62500 0.12500 1.00000
Mn2 Mn 0.87500 0.37500 0.87500 1.00000
Re1 Re 0.31851 0.55972 0.80327 1.00000
Re2 Re 0.31851 0.30327 0.05972 1.00000
Re3 Re 0.05972 0.81851 0.31851 1.00000
Re4 Re 0.80327 0.81851 0.31851 1.00000
Re5 Re 0.31851 0.55972 0.31851 1.00000
Re6 Re 0.31851 0.30327 0.31851 1.00000
Re7 Re 0.80327 0.81851 0.05972 1.00000
Re8 Re 0.05972 0.81851 0.80327 1.00000
Re9 Re 0.80327 0.55972 0.31851 1.00000
Re10 Re 0.05972 0.30327 0.31851 1.00000
Re11 Re 0.31851 0.81851 0.80327 1.00000
Re12 Re 0.31851 0.81851 0.05972 1.00000
Re13 Re 0.68149 0.69673 0.94028 1.00000
Re14 Re 0.68149 0.44028 0.19673 1.00000
Re15 Re 0.94028 0.18149 0.68149 1.00000
Re16 Re 0.19673 0.18149 0.68149 1.00000
Re17 Re 0.68149 0.18149 0.94028 1.00000
Re18 Re 0.68149 0.18149 0.19673 1.00000
Re19 Re 0.19673 0.44028 0.68149 1.00000
Re20 Re 0.94028 0.69673 0.68149 1.00000
Re21 Re 0.19673 0.18149 0.94028 1.00000
Re22 Re 0.94028 0.18149 0.19673 1.00000
Re23 Re 0.68149 0.69673 0.68149 1.00000
Re24 Re 0.68149 0.44028 0.68149 1.00000
Re25 Re 0.48611 0.26389 0.48611 1.00000
Re26 Re 0.76389 0.98611 0.76389 1.00000
Re27 Re 0.76389 0.26389 0.48611 1.00000
Re28 Re 0.48611 0.98611 0.76389 1.00000
Re29 Re 0.48611 0.26389 0.76389 1.00000
Re30 Re 0.76389 0.98611 0.48611 1.00000
Re31 Re 0.51389 0.01389 0.23611 1.00000
Re32 Re 0.23611 0.73611 0.51389 1.00000
Re33 Re 0.23611 0.01389 0.23611 1.00000
Re34 Re 0.51389 0.73611 0.51389 1.00000
Re35 Re 0.51389 0.73611 0.23611 1.00000
Re36 Re 0.23611 0.01389 0.51389 1.00000
Re37 Re 0.00000 0.00000 0.00000 1.00000
Re38 Re 0.00000 0.50000 0.50000 1.00000
Re39 Re 0.50000 0.50000 0.00000 1.00000
Re40 Re 0.00000 0.50000 0.00000 1.00000
Re41 Re 0.50000 0.50000 0.50000 1.00000
Re42 Re 0.50000 0.00000 0.00000 1.00000
Re43 Re 0.00000 0.00000 0.50000 1.00000
Re44 Re 0.50000 0.00000 0.50000 1.00000
