Ba3(VN2)2
Alexandria ALEXAlex-ID: agm003221977 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_15_spg74
V2N Ba2VN3 Ba
2021-12-07 09:20:23.686632
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003221977).
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 agm003221977
data_agm003221977
_cell_length_a 9.51625
_cell_length_b 7.85700
_cell_length_c 5.90004
_cell_angle_alpha 90.00000
_cell_angle_beta 71.94077
_cell_angle_gamma 114.38212
_cell_volume 377.80848
_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
Ba1 Ba 0.27550 0.95526 0.11218 1.00000
Ba2 Ba 0.72450 0.67976 0.38782 1.00000
Ba3 Ba 0.72450 0.04474 0.88782 1.00000
Ba4 Ba 0.27550 0.32024 0.61218 1.00000
Ba5 Ba 0.00000 0.67669 0.75000 1.00000
Ba6 Ba 1.00000 0.32331 0.25000 1.00000
V1 V 0.58160 0.18285 0.45925 1.00000
V2 V 0.41840 0.60124 0.04075 1.00000
V3 V 0.41840 0.81715 0.54075 1.00000
V4 V 0.58160 0.39876 0.95925 1.00000
N1 N 0.34980 0.00952 0.57515 1.00000
N2 N 0.65020 0.65972 0.92485 1.00000
N3 N 0.65020 0.99048 0.42485 1.00000
N4 N 0.34980 0.34028 0.07515 1.00000
N5 N 0.66948 0.33469 0.66533 1.00000
N6 N 0.33052 0.66521 0.83467 1.00000
N7 N 0.33052 0.66531 0.33467 1.00000
N8 N 0.66948 0.33479 0.16533 1.00000
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