BaHf2U2N7
Alexandria ALEXAlex-ID: agm004589132 · 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
U4N7 BaHfN2 Hf3N4 UN2
2022-06-26 00:21:46.847623
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004589132).
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 agm004589132
data_agm004589132
_cell_length_a 4.40640
_cell_length_b 4.40644
_cell_length_c 9.82579
_cell_angle_alpha 102.95811
_cell_angle_beta 102.95738
_cell_angle_gamma 90.00000
_cell_volume 180.93589
_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 0.00005 0.00000 1.00000
Hf1 Hf 0.25000 0.75001 0.50000 1.00000
Hf2 Hf 0.75000 0.25002 0.50000 1.00000
U1 U 0.38501 0.38498 0.77002 1.00000
U2 U 0.61499 0.61497 0.22998 1.00000
N1 N 0.36917 0.86915 0.73833 1.00000
N2 N 0.73430 0.73432 0.46860 1.00000
N3 N 0.13084 0.63087 0.26167 1.00000
N4 N 0.63083 0.13084 0.26167 1.00000
N5 N 0.26570 0.26572 0.53140 1.00000
N6 N 0.86916 0.36915 0.73833 1.00000
N7 N 0.50000 0.49958 0.00000 1.00000
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