PrNb2FeN4
Alexandria ALEXAlex-ID: agm018882004 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_406_spg15
Nb5N6 Pr3(NbN3)2 Fe3N FeN
2024-10-14 21:21:26.994838
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm018882004).
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 agm018882004
data_agm018882004
_cell_length_a 6.52522
_cell_length_b 6.52522
_cell_length_c 6.52522
_cell_angle_alpha 119.34801
_cell_angle_beta 120.64225
_cell_angle_gamma 90.01210
_cell_volume 196.44154
_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
Pr1 Pr 0.00000 0.50000 0.50000 1.00000
Pr2 Pr 0.50000 0.50000 0.00000 1.00000
Nb1 Nb 0.50000 0.50000 0.50000 1.00000
Nb2 Nb 0.50000 0.00000 0.00000 1.00000
Nb3 Nb 0.50000 0.00000 0.50000 1.00000
Nb4 Nb 0.00000 0.00000 0.00000 1.00000
Fe1 Fe 0.00000 0.00000 0.50000 1.00000
Fe2 Fe 0.00000 0.50000 0.00000 1.00000
N1 N 0.75407 0.76653 0.98754 1.00000
N2 N 0.27899 0.76653 0.51246 1.00000
N3 N 0.72101 0.23347 0.48754 1.00000
N4 N 0.24593 0.23347 0.01246 1.00000
N5 N 0.74508 0.77629 0.53120 1.00000
N6 N 0.74508 0.21388 0.96880 1.00000
N7 N 0.25492 0.78612 0.03120 1.00000
N8 N 0.25492 0.22371 0.46880 1.00000
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