MnNb2CrN4
Alexandria ALEXAlex-ID: agm017497268 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_74_spg74
Nb5N6 Mn2N MnN CrN
2024-08-08 01:25:15.994419
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017497268).
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
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# CIF generated by HEAS from Alexandria entry agm017497268
data_agm017497268
_cell_length_a 6.11468
_cell_length_b 6.11468
_cell_length_c 6.11468
_cell_angle_alpha 120.38016
_cell_angle_beta 119.68071
_cell_angle_gamma 89.94836
_cell_volume 161.57925
_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 0.50000 1.00000
Mn2 Mn 0.00000 0.50000 0.00000 1.00000
Nb1 Nb 0.50000 0.50000 0.50000 1.00000
Nb2 Nb 0.50000 0.00000 0.00000 1.00000
Nb3 Nb 0.00000 0.50000 0.50000 1.00000
Nb4 Nb 0.50000 0.50000 0.00000 1.00000
Cr1 Cr 0.50000 0.00000 0.50000 1.00000
Cr2 Cr 0.00000 0.00000 0.00000 1.00000
N1 N 0.23556 0.24396 0.99160 1.00000
N2 N 0.75236 0.24396 0.50840 1.00000
N3 N 0.24764 0.75604 0.49160 1.00000
N4 N 0.76444 0.75604 0.00840 1.00000
N5 N 0.75477 0.76941 0.51464 1.00000
N6 N 0.75477 0.24013 0.98536 1.00000
N7 N 0.24523 0.75987 0.01464 1.00000
N8 N 0.24523 0.23059 0.48536 1.00000
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