Nb16N9
Alexandria ALEXAlex-ID: agm005269014 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
A9B16_3_spg71
Nb2N NbN
2023-05-10 07:31:20.889740
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005269014).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005269014
data_agm005269014
_cell_length_a 8.19032
_cell_length_b 8.19032
_cell_length_c 8.19032
_cell_angle_alpha 135.97570
_cell_angle_beta 114.28362
_cell_angle_gamma 82.51313
_cell_volume 335.96668
_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 0.62181 0.36443 0.74262 1.00000
Nb2 Nb 0.62181 0.87919 0.25738 1.00000
Nb3 Nb 0.75580 0.00000 0.75580 1.00000
Nb4 Nb 0.37819 0.63557 0.25738 1.00000
Nb5 Nb 0.37819 0.12081 0.74262 1.00000
Nb6 Nb 0.50046 0.25174 0.24872 1.00000
Nb7 Nb 0.12725 0.87366 0.74641 1.00000
Nb8 Nb 0.49954 0.74826 0.75128 1.00000
Nb9 Nb 0.12725 0.38085 0.25359 1.00000
Nb10 Nb 0.24827 0.50000 0.74827 1.00000
Nb11 Nb 0.87275 0.12634 0.25359 1.00000
Nb12 Nb 0.24420 0.00000 0.24420 1.00000
Nb13 Nb 0.87275 0.61915 0.74641 1.00000
Nb14 Nb 0.99699 0.74826 0.24872 1.00000
Nb15 Nb 0.00301 0.25174 0.75128 1.00000
Nb16 Nb 0.75173 0.50000 0.25173 1.00000
N1 N 0.62387 0.62495 0.49969 1.00000
N2 N 0.62387 0.12417 0.99892 1.00000
N3 N 0.37613 0.87583 0.00108 1.00000
N4 N 0.37613 0.37505 0.50031 1.00000
N5 N 0.12525 0.12417 0.50031 1.00000
N6 N 0.12525 0.62495 0.00108 1.00000
N7 N 0.87475 0.37505 0.99892 1.00000
N8 N 0.87475 0.87583 0.49969 1.00000
N9 N 0.00000 0.00000 0.00000 1.00000
