VNO3
Alexandria ALEXAlex-ID: agm005286971 · 空间群: Pbcm (#57)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_4544_spg57
V3N2O7 NO2
2023-05-08 10:58:11.634364
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005286971).
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 agm005286971
data_agm005286971
_cell_length_a 3.20682
_cell_length_b 5.86377
_cell_length_c 19.11272
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 359.39588
_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
V1 V 0.32646 0.25000 0.69541 1.00000
V2 V 0.67354 0.75000 0.30459 1.00000
V3 V 0.32646 0.75000 0.80459 1.00000
V4 V 0.67354 0.25000 0.19541 1.00000
N1 N 0.41659 0.25000 0.95947 1.00000
N2 N 0.58341 0.75000 0.04053 1.00000
N3 N 0.41659 0.75000 0.54053 1.00000
N4 N 0.58341 0.25000 0.45947 1.00000
O1 O 0.32718 0.00000 0.75000 1.00000
O2 O 0.67282 0.50000 0.25000 1.00000
O3 O 0.67282 0.00000 0.25000 1.00000
O4 O 0.32718 0.50000 0.75000 1.00000
O5 O 0.82657 0.25000 0.64892 1.00000
O6 O 0.17343 0.75000 0.35108 1.00000
O7 O 0.82657 0.75000 0.85108 1.00000
O8 O 0.17343 0.25000 0.14892 1.00000
O9 O 0.33295 0.25000 0.50359 1.00000
O10 O 0.66705 0.75000 0.49641 1.00000
O11 O 0.33295 0.75000 0.99641 1.00000
O12 O 0.66705 0.25000 0.00359 1.00000
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