BaWN3
Alexandria ALEXAlex-ID: agm003103992 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_2944_spg1
Ba2W2N5 BaN6 W2N3
2015-03-23 19:04:33
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003103992).
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
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# CIF generated by HEAS from Alexandria entry agm003103992
data_agm003103992
_cell_length_a 5.47766
_cell_length_b 6.93311
_cell_length_c 6.44757
_cell_angle_alpha 74.68072
_cell_angle_beta 68.68011
_cell_angle_gamma 115.36149
_cell_volume 178.64106
_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 0.13896 0.34900 0.29184 1.00000
Ba2 Ba 0.64955 0.65909 0.58120 1.00000
W1 W 0.18569 0.97985 0.86445 1.00000
W2 W 0.63267 0.03074 0.02410 1.00000
N1 N 0.52718 0.04991 0.32946 1.00000
N2 N 0.33239 0.06735 0.50710 1.00000
N3 N 0.04717 0.27954 0.75960 1.00000
N4 N 0.36200 0.80619 0.91510 1.00000
N5 N 0.72570 0.77071 0.11397 1.00000
N6 N 0.40102 0.19573 0.96439 1.00000
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