Ba2UPN5
Alexandria ALEXAlex-ID: agm005163672 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_218_spg36
Ba2PN3 UN2
2023-01-16 21:30:09.973135
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005163672).
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 agm005163672
data_agm005163672
_cell_length_a 3.52703
_cell_length_b 7.63641
_cell_length_c 12.15917
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.35214
_cell_volume 318.64119
_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 0.86275 0.72550 0.83860 1.00000
Ba2 Ba 0.09898 0.19797 0.65861 1.00000
Ba3 Ba 0.13725 0.27450 0.33860 1.00000
Ba4 Ba 0.90102 0.80203 0.15861 1.00000
U1 U 0.80689 0.61379 0.54061 1.00000
U2 U 0.19311 0.38621 0.04061 1.00000
P1 P 0.56135 0.12270 0.91344 1.00000
P2 P 0.43865 0.87730 0.41344 1.00000
N1 N 0.32365 0.64729 0.01333 1.00000
N2 N 0.67160 0.34320 0.91525 1.00000
N3 N 0.50399 0.00798 0.80575 1.00000
N4 N 0.29919 0.59837 0.64517 1.00000
N5 N 0.95699 0.91397 0.49320 1.00000
N6 N 0.67635 0.35271 0.51333 1.00000
N7 N 0.32840 0.65680 0.41525 1.00000
N8 N 0.49601 0.99202 0.30575 1.00000
N9 N 0.70081 0.40163 0.14517 1.00000
N10 N 0.04301 0.08603 0.99320 1.00000
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