BaN2
Alexandria ALEXAlex-ID: agm005274263 · 空间群: Fddd (#70)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2_239_spg72
BaN2
2024-10-06 04:59:26
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005274263).
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 agm005274263
data_agm005274263
_cell_length_a 7.04321
_cell_length_b 6.94790
_cell_length_c 7.33888
_cell_angle_alpha 119.59707
_cell_angle_beta 120.00747
_cell_angle_gamma 87.54735
_cell_volume 260.28026
_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 0.15040 0.78851 0.25014 1.00000
Ba2 Ba 0.40025 0.53837 0.74986 1.00000
Ba3 Ba 0.65074 0.29042 0.25015 1.00000
Ba4 Ba 0.90059 0.04027 0.74985 1.00000
N1 N 0.78527 0.42419 0.01956 1.00000
N2 N 0.26571 0.40462 0.98044 1.00000
N3 N 0.53705 0.67595 0.52310 1.00000
N4 N 0.51395 0.15285 0.47690 1.00000
N5 N 0.05003 0.19168 0.25027 1.00000
N6 N 0.29976 0.94141 0.74973 1.00000
N7 N 0.00094 0.63709 0.74975 1.00000
N8 N 0.75119 0.88734 0.25025 1.00000
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