Nb3CN2
Alexandria ALEXAlex-ID: agm005691114 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_5_spg15
Nb6C5 C NbN
2023-08-29 12:06:26.961607
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005691114).
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 agm005691114
data_agm005691114
_cell_length_a 5.43407
_cell_length_b 5.48919
_cell_length_c 5.48919
_cell_angle_alpha 119.62894
_cell_angle_beta 99.52771
_cell_angle_gamma 99.52772
_cell_volume 134.39270
_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
Nb1 Nb 0.01169 0.18840 0.34746 1.00000
Nb2 Nb 0.51169 0.34746 0.18840 1.00000
Nb3 Nb 0.00000 0.50000 0.00000 1.00000
Nb4 Nb 0.98831 0.81160 0.65254 1.00000
Nb5 Nb 0.50000 0.00000 0.50000 1.00000
Nb6 Nb 0.48831 0.65254 0.81160 1.00000
C1 C 0.25000 0.58906 0.41094 1.00000
C2 C 0.75000 0.41094 0.58906 1.00000
N1 N 0.25000 0.91988 0.08012 1.00000
N2 N 0.25000 0.24389 0.75611 1.00000
N3 N 0.75000 0.08012 0.91988 1.00000
N4 N 0.75000 0.75611 0.24389 1.00000
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