U3Fe3Ru2
Alexandria ALEXAlex-ID: agm009678096 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C3_1724_spg59
U2Fe3 URu2
2024-03-25 16:29:01.208182
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009678096).
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 agm009678096
data_agm009678096
_cell_length_a 12.82217
_cell_length_b 3.72246
_cell_length_c 5.66237
_cell_angle_alpha 81.49739
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 267.29423
_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 0.61673 0.87539 0.11305 1.00000
U2 U 0.11673 0.12461 0.88695 1.00000
U3 U 0.88327 0.87539 0.11305 1.00000
U4 U 0.38327 0.12461 0.88695 1.00000
U5 U 0.75000 0.54288 0.65779 1.00000
U6 U 0.25000 0.45712 0.34221 1.00000
Fe1 Fe 0.55025 0.64758 0.82165 1.00000
Fe2 Fe 0.05025 0.35242 0.17835 1.00000
Fe3 Fe 0.94975 0.64758 0.82165 1.00000
Fe4 Fe 0.44975 0.35242 0.17835 1.00000
Fe5 Fe 0.75000 0.22761 0.21737 1.00000
Fe6 Fe 0.25000 0.77239 0.78263 1.00000
Ru1 Ru 0.09319 0.77807 0.47647 1.00000
Ru2 Ru 0.59319 0.22193 0.52353 1.00000
Ru3 Ru 0.40681 0.77807 0.47647 1.00000
Ru4 Ru 0.90681 0.22193 0.52353 1.00000
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