Np5Fe3
Alexandria ALEXAlex-ID: agm009572012 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B5_1628_spg63
NpFe Np
2024-04-17 16:55:11.267932
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009572012).
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 agm009572012
data_agm009572012
_cell_length_a 5.93347
_cell_length_b 5.93347
_cell_length_c 11.98768
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 140.43209
_cell_volume 268.83537
_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
Np1 Np 0.99971 0.00029 0.38326 1.00000
Np2 Np 0.00029 0.99971 0.88326 1.00000
Np3 Np 0.99971 0.00029 0.11674 1.00000
Np4 Np 0.00029 0.99971 0.61674 1.00000
Np5 Np 0.30315 0.69685 0.25000 1.00000
Np6 Np 0.69685 0.30315 0.75000 1.00000
Np7 Np 0.22516 0.77484 0.88200 1.00000
Np8 Np 0.77484 0.22516 0.38200 1.00000
Np9 Np 0.22516 0.77484 0.61800 1.00000
Np10 Np 0.77484 0.22516 0.11800 1.00000
Fe1 Fe 0.38645 0.61355 0.50587 1.00000
Fe2 Fe 0.61355 0.38645 0.00587 1.00000
Fe3 Fe 0.38645 0.61355 0.99413 1.00000
Fe4 Fe 0.61355 0.38645 0.49413 1.00000
Fe5 Fe 0.56797 0.43203 0.25000 1.00000
Fe6 Fe 0.43203 0.56797 0.75000 1.00000
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