Mn2(NbN2)3
Alexandria ALEXAlex-ID: agm034742862 · 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
A2B3C6_840_spg12
Nb5N6 N2 MnN
2024-10-15 01:48:46.528093
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034742862).
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}
}
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# CIF generated by HEAS from Alexandria entry agm034742862
data_agm034742862
_cell_length_a 5.70486
_cell_length_b 6.43169
_cell_length_c 5.86032
_cell_angle_alpha 63.41778
_cell_angle_beta 60.86760
_cell_angle_gamma 63.67062
_cell_volume 160.80774
_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 0.43956 0.78709 0.33376 1.00000
Mn2 Mn 0.56044 0.21291 0.66624 1.00000
Nb1 Nb 0.73681 0.44497 0.08135 1.00000
Nb2 Nb 0.26319 0.55503 0.91865 1.00000
Nb3 Nb 0.00000 0.00000 0.00000 1.00000
N1 N 0.76254 0.11764 0.35712 1.00000
N2 N 0.16853 0.30004 0.86548 1.00000
N3 N 0.66608 0.30007 0.86531 1.00000
N4 N 0.33392 0.69993 0.13469 1.00000
N5 N 0.83147 0.69996 0.13452 1.00000
N6 N 0.23746 0.88236 0.64288 1.00000
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