Np2AlFe3
Alexandria ALEXAlex-ID: agm033206358 · 空间群: P6_3/mmc (#194)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_2240_spg63
AlFe NpFe
2025-04-13 12:36:06
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033206358).
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}
}
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# CIF generated by HEAS from Alexandria entry agm033206358
data_agm033206358
_cell_length_a 5.20374
_cell_length_b 5.20374
_cell_length_c 7.76498
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 182.09649
_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 0.66667 0.33333 0.43121 1.00000
Np2 Np 0.33333 0.66667 0.56879 1.00000
Np3 Np 0.33333 0.66667 0.93121 1.00000
Np4 Np 0.66667 0.33333 0.06879 1.00000
Al1 Al 0.00000 0.00000 0.50000 1.00000
Al2 Al 0.00000 0.00000 0.00000 1.00000
Fe1 Fe 0.17144 0.34288 0.25000 1.00000
Fe2 Fe 0.34288 0.17144 0.75000 1.00000
Fe3 Fe 0.82856 0.65712 0.75000 1.00000
Fe4 Fe 0.17144 0.82856 0.25000 1.00000
Fe5 Fe 0.82856 0.17144 0.75000 1.00000
Fe6 Fe 0.65712 0.82856 0.25000 1.00000
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