Ba2VN2
Alexandria ALEXAlex-ID: agm002290973 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_44_spg12
V2N Ba2VN3 Ba
2023-03-26 10:09:40.245755
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002290973).
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 agm002290973
data_agm002290973
_cell_length_a 5.78732
_cell_length_b 6.75867
_cell_length_c 7.39998
_cell_angle_alpha 62.71241
_cell_angle_beta 66.97955
_cell_angle_gamma 64.64718
_cell_volume 225.52319
_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
N1 N 0.78467 0.77501 0.65573 1.00000
N2 N 0.21533 0.22499 0.34427 1.00000
N3 N 0.50752 0.80320 0.18193 1.00000
N4 N 0.49248 0.19680 0.81807 1.00000
Ba1 Ba 0.31603 0.74212 0.62586 1.00000
Ba2 Ba 0.68397 0.25789 0.37414 1.00000
Ba3 Ba 0.95907 0.29756 0.78429 1.00000
Ba4 Ba 0.04093 0.70244 0.21571 1.00000
V1 V 0.62453 0.87723 0.87381 1.00000
V2 V 0.37547 0.12276 0.12620 1.00000
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