BaN6O
Alexandria ALEXAlex-ID: agm005259405 · 空间群: Cc (#9)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6_549_spg9
BaNO N2
2023-05-07 10:38:25.941633
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005259405).
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 agm005259405
data_agm005259405
_cell_length_a 7.56636
_cell_length_b 7.56636
_cell_length_c 6.36627
_cell_angle_alpha 79.50958
_cell_angle_beta 79.50958
_cell_angle_gamma 126.05440
_cell_volume 269.87438
_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 0.70850 0.44184 0.20964 1.00000
Ba2 Ba 0.44184 0.70850 0.70964 1.00000
N1 N 0.82999 0.29338 0.72602 1.00000
N2 N 0.29338 0.82999 0.22602 1.00000
N3 N 0.93886 0.38519 0.83886 1.00000
N4 N 0.38519 0.93886 0.33886 1.00000
N5 N 0.20101 0.72037 0.11365 1.00000
N6 N 0.72037 0.20101 0.61365 1.00000
N7 N 0.03191 0.09067 0.15467 1.00000
N8 N 0.09067 0.03191 0.65467 1.00000
N9 N 0.82382 0.94734 0.25416 1.00000
N10 N 0.94734 0.82382 0.75416 1.00000
N11 N 0.23485 0.23635 0.55561 1.00000
N12 N 0.23635 0.23485 0.05561 1.00000
O1 O 0.75059 0.65015 0.52908 1.00000
O2 O 0.65015 0.75059 0.02908 1.00000
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