Nb3V2NiN6
Alexandria ALEXAlex-ID: agm034018008 · 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
AB2C3D6_598_spg1
Nb5N6 Ni3N VN NiN2
2024-08-14 22:37:11.028668
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034018008).
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 agm034018008
data_agm034018008
_cell_length_a 7.08778
_cell_length_b 7.08778
_cell_length_c 5.93702
_cell_angle_alpha 78.92116
_cell_angle_beta 78.92116
_cell_angle_gamma 24.54377
_cell_volume 121.47289
_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 0.50000 0.50000 0.00000 1.00000
Nb2 Nb 0.84526 0.84526 0.33427 1.00000
Nb3 Nb 0.15474 0.15474 0.66573 1.00000
V1 V 0.85211 0.85211 0.84064 1.00000
V2 V 0.14789 0.14789 0.15936 1.00000
Ni1 Ni 0.50000 0.50000 0.50000 1.00000
N1 N 0.31504 0.31504 0.61063 1.00000
N2 N 0.66562 0.66562 0.92815 1.00000
N3 N 0.68496 0.68496 0.38937 1.00000
N4 N 0.00973 0.00973 0.26959 1.00000
N5 N 0.99027 0.99027 0.73041 1.00000
N6 N 0.33438 0.33438 0.07185 1.00000
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