Zr2Pa3N4
Alexandria ALEXAlex-ID: agm005690322 · 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
A2B3C4_992_spg12
PaN Zr2N
2023-06-30 20:53:50.552279
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005690322).
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 agm005690322
data_agm005690322
_cell_length_a 3.42932
_cell_length_b 5.98754
_cell_length_c 7.52512
_cell_angle_alpha 76.99330
_cell_angle_beta 76.82897
_cell_angle_gamma 73.35913
_cell_volume 142.01831
_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
Zr1 Zr 0.61215 0.17000 0.60570 1.00000
Zr2 Zr 0.38785 0.83000 0.39430 1.00000
Pa1 Pa 0.00000 0.00000 0.00000 1.00000
Pa2 Pa 0.19220 0.40542 0.21019 1.00000
Pa3 Pa 0.80780 0.59458 0.78981 1.00000
N1 N 0.79499 0.10153 0.30849 1.00000
N2 N 0.20501 0.89847 0.69151 1.00000
N3 N 0.40434 0.29959 0.89173 1.00000
N4 N 0.59566 0.70041 0.10827 1.00000
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