NdZr(WN3)2
Alexandria ALEXAlex-ID: agm017488259 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_13_spg15
Zr3WN6 W2N3 NdWN3
2024-12-11 04:07:50
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017488259).
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 agm017488259
data_agm017488259
_cell_length_a 7.20606
_cell_length_b 7.20606
_cell_length_c 5.96062
_cell_angle_alpha 76.51398
_cell_angle_beta 103.48602
_cell_angle_gamma 98.30146
_cell_volume 291.35716
_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
Nd1 Nd 0.68691 0.68691 0.25000 1.00000
Nd2 Nd 0.31309 0.31309 0.75000 1.00000
Zr1 Zr 0.08180 0.08180 0.25000 1.00000
Zr2 Zr 0.91820 0.91820 0.75000 1.00000
W1 W 0.61973 0.19117 0.27604 1.00000
W2 W 0.19117 0.61973 0.22396 1.00000
W3 W 0.38027 0.80883 0.72396 1.00000
W4 W 0.80883 0.38027 0.77604 1.00000
N1 N 0.79465 0.99952 0.36246 1.00000
N2 N 0.99952 0.79465 0.13754 1.00000
N3 N 0.20535 0.00048 0.63754 1.00000
N4 N 0.00048 0.20535 0.86246 1.00000
N5 N 0.37199 0.09881 0.18130 1.00000
N6 N 0.09881 0.37199 0.31870 1.00000
N7 N 0.62801 0.90119 0.81870 1.00000
N8 N 0.90119 0.62801 0.68130 1.00000
N9 N 0.61929 0.34401 0.50096 1.00000
N10 N 0.34401 0.61929 0.99904 1.00000
N11 N 0.38071 0.65599 0.49904 1.00000
N12 N 0.65599 0.38071 0.00096 1.00000
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