U2PaN3
Alexandria ALEXAlex-ID: agm040538457 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_32_spg12
PaN UN
2025-01-22 21:47:00
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040538457).
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 agm040538457
data_agm040538457
_cell_length_a 7.73787
_cell_length_b 7.73787
_cell_length_c 6.93441
_cell_angle_alpha 76.98394
_cell_angle_beta 103.01606
_cell_angle_gamma 154.13831
_cell_volume 176.20640
_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
U1 U 0.50000 0.50000 0.50000 1.00000
U2 U 0.50000 0.50000 0.00000 1.00000
U3 U 0.83368 0.16632 0.66547 1.00000
U4 U 0.16632 0.83368 0.33453 1.00000
Pa1 Pa 0.83388 0.16612 0.16768 1.00000
Pa2 Pa 0.16612 0.83388 0.83232 1.00000
N1 N 0.33328 0.66672 0.41992 1.00000
N2 N 0.66561 0.33439 0.08661 1.00000
N3 N 0.66672 0.33328 0.58008 1.00000
N4 N 0.99865 0.00135 0.74947 1.00000
N5 N 0.00135 0.99865 0.25053 1.00000
N6 N 0.33439 0.66561 0.91339 1.00000
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