Ba3W3N5
Alexandria ALEXAlex-ID: agm005257686 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B3C5_25_spg2
WN Ba3WN4 W
2023-05-09 03:07:45.642212
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005257686).
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 agm005257686
data_agm005257686
_cell_length_a 6.23348
_cell_length_b 7.57525
_cell_length_c 9.30475
_cell_angle_alpha 106.62203
_cell_angle_beta 101.03191
_cell_angle_gamma 95.05985
_cell_volume 408.43139
_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 0.82050 0.42401 0.61041 1.00000
Ba2 Ba 0.17950 0.57599 0.38959 1.00000
Ba3 Ba 0.63712 0.85731 0.87897 1.00000
Ba4 Ba 0.36288 0.14269 0.12103 1.00000
Ba5 Ba 0.64070 0.65185 0.21345 1.00000
Ba6 Ba 0.35930 0.34815 0.78655 1.00000
W1 W 0.91420 0.31169 0.97011 1.00000
W2 W 0.08580 0.68831 0.02989 1.00000
W3 W 0.69068 0.95356 0.56897 1.00000
W4 W 0.30932 0.04644 0.43103 1.00000
W5 W 0.10897 0.90928 0.70461 1.00000
W6 W 0.89103 0.09072 0.29539 1.00000
N1 N 0.89918 0.11323 0.77372 1.00000
N2 N 0.10082 0.88677 0.22628 1.00000
N3 N 0.86520 0.74608 0.52675 1.00000
N4 N 0.13480 0.25392 0.47325 1.00000
N5 N 0.78411 0.53439 0.93680 1.00000
N6 N 0.21589 0.46561 0.06320 1.00000
N7 N 0.37925 0.94679 0.62137 1.00000
N8 N 0.62075 0.05321 0.37863 1.00000
N9 N 0.14257 0.80200 0.87162 1.00000
N10 N 0.85743 0.19800 0.12838 1.00000
