PmY2NbN4
Alexandria ALEXAlex-ID: agm004777005 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_403_spg63
PmNbN2 YN
2022-07-18 13:22:52.050014
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004777005).
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 agm004777005
data_agm004777005
_cell_length_a 3.41239
_cell_length_b 6.20725
_cell_length_c 12.15455
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 105.95433
_cell_volume 247.53498
_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
Pm1 Pm 0.10302 0.20604 0.75000 1.00000
Pm2 Pm 0.89698 0.79396 0.25000 1.00000
Y1 Y 0.37022 0.74044 0.53468 1.00000
Y2 Y 0.62978 0.25956 0.03468 1.00000
Y3 Y 0.62978 0.25956 0.46532 1.00000
Y4 Y 0.37022 0.74044 0.96532 1.00000
Nb1 Nb 0.84193 0.68385 0.75000 1.00000
Nb2 Nb 0.15807 0.31615 0.25000 1.00000
N1 N 0.25991 0.51982 0.12268 1.00000
N2 N 0.74009 0.48018 0.62268 1.00000
N3 N 0.74009 0.48018 0.87732 1.00000
N4 N 0.25991 0.51982 0.37732 1.00000
N5 N 0.00000 0.00000 0.50000 1.00000
N6 N 0.00000 0.00000 0.00000 1.00000
N7 N 0.45075 0.90150 0.75000 1.00000
N8 N 0.54925 0.09850 0.25000 1.00000
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