Mn5NiN4
Alexandria ALEXAlex-ID: agm005249565 · 空间群: Pmmn (#59)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C5_89_spg59
Mn2N Mn3Ni5 MnN
2023-05-08 06:38:28.463905
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005249565).
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 agm005249565
data_agm005249565
_cell_length_a 4.88834
_cell_length_b 5.52010
_cell_length_c 7.77940
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 209.92023
_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 0.74612 0.25989 0.28625 1.00000
Mn2 Mn 0.74612 0.25989 0.71375 1.00000
Mn3 Mn 0.74612 0.74011 0.28625 1.00000
Mn4 Mn 0.74612 0.74011 0.71375 1.00000
Mn5 Mn 0.25388 0.24011 0.21375 1.00000
Mn6 Mn 0.25388 0.24011 0.78625 1.00000
Mn7 Mn 0.25388 0.75989 0.21375 1.00000
Mn8 Mn 0.25388 0.75989 0.78625 1.00000
Mn9 Mn 0.17516 0.50000 0.50000 1.00000
Mn10 Mn 0.82484 0.00000 0.00000 1.00000
Ni1 Ni 0.09844 0.00000 0.50000 1.00000
Ni2 Ni 0.90156 0.50000 0.00000 1.00000
N1 N 0.89689 0.72592 0.50000 1.00000
N2 N 0.89689 0.27408 0.50000 1.00000
N3 N 0.10311 0.77408 0.00000 1.00000
N4 N 0.10311 0.22592 0.00000 1.00000
N5 N 0.44664 0.50000 0.31589 1.00000
N6 N 0.44664 0.50000 0.68411 1.00000
N7 N 0.55336 0.00000 0.18411 1.00000
N8 N 0.55336 0.00000 0.81589 1.00000
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