U12FeNi
Alexandria ALEXAlex-ID: agm005270900 · 空间群: I422 (#97)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC12_16_spg97
U2FeNi U
2023-05-06 15:29:53.964231
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005270900).
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 agm005270900
data_agm005270900
_cell_length_a 7.67933
_cell_length_b 7.67933
_cell_length_c 7.67933
_cell_angle_alpha 96.52328
_cell_angle_beta 96.52328
_cell_angle_gamma 140.60474
_cell_volume 270.60033
_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 0.65578 0.34422 0.50000 1.00000
U2 U 0.84422 0.15578 0.50000 1.00000
U3 U 0.15578 0.65578 0.31157 1.00000
U4 U 0.34422 0.84422 0.68843 1.00000
U5 U 0.46309 0.14129 0.11360 1.00000
U6 U 0.02769 0.34950 0.88640 1.00000
U7 U 0.97231 0.85871 0.32181 1.00000
U8 U 0.53691 0.65050 0.67819 1.00000
U9 U 0.14129 0.02769 0.67819 1.00000
U10 U 0.34950 0.46309 0.32181 1.00000
U11 U 0.85871 0.53691 0.88640 1.00000
U12 U 0.65050 0.97231 0.11360 1.00000
Fe1 Fe 0.00000 0.00000 0.00000 1.00000
Ni1 Ni 0.50000 0.50000 0.00000 1.00000
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