NbV2MoN6
Alexandria ALEXAlex-ID: agm058969873 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_3_spg59
Nb5N6 MoN2 VN N2
2024-10-15 13:24:37.887915
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm058969873).
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 agm058969873
data_agm058969873
_cell_length_a 5.55653
_cell_length_b 4.90797
_cell_length_c 9.06961
_cell_angle_alpha 57.98493
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 209.72180
_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 0.00000 0.50000 0.50000 1.00000
V1 V 0.44078 0.79286 0.25166 1.00000
V2 V 0.05922 0.79286 0.75166 1.00000
V3 V 0.55922 0.20714 0.74834 1.00000
V4 V 0.94078 0.20714 0.24834 1.00000
Mo1 Mo 0.50000 0.00000 0.50000 1.00000
Mo2 Mo 0.00000 0.00000 0.00000 1.00000
N1 N 0.20133 0.91319 0.40389 1.00000
N2 N 0.29867 0.91319 0.90389 1.00000
N3 N 0.79867 0.08681 0.59611 1.00000
N4 N 0.70133 0.08681 0.09611 1.00000
N5 N 0.19862 0.21302 0.09549 1.00000
N6 N 0.30138 0.21302 0.59549 1.00000
N7 N 0.80138 0.78698 0.90451 1.00000
N8 N 0.69862 0.78698 0.40451 1.00000
N9 N 0.05069 0.57121 0.24489 1.00000
N10 N 0.44931 0.57121 0.74489 1.00000
N11 N 0.94931 0.42879 0.75511 1.00000
N12 N 0.55069 0.42879 0.25511 1.00000
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