BaZr2U2N7
Alexandria ALEXAlex-ID: agm004589134 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D7_10_spg44
ZrN BaZrN2 UN2
2022-06-26 00:31:14.549988
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004589134).
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 agm004589134
data_agm004589134
_cell_length_a 4.43844
_cell_length_b 4.43905
_cell_length_c 9.86115
_cell_angle_alpha 103.00728
_cell_angle_beta 103.00563
_cell_angle_gamma 90.00000
_cell_volume 184.18521
_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 0.00000 0.00000 0.00000 1.00000
Zr1 Zr 0.25002 0.75000 0.50003 1.00000
Zr2 Zr 0.74998 0.24997 0.49997 1.00000
U1 U 0.38594 0.38591 0.77188 1.00000
U2 U 0.61406 0.61404 0.22812 1.00000
N1 N 0.37134 0.87131 0.74269 1.00000
N2 N 0.73164 0.73164 0.46329 1.00000
N3 N 0.12861 0.62861 0.25722 1.00000
N4 N 0.62866 0.12866 0.25731 1.00000
N5 N 0.26836 0.26834 0.53671 1.00000
N6 N 0.87139 0.37135 0.74278 1.00000
N7 N 0.50000 0.49985 1.00000 1.00000
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