U2Ir3Au2
Alexandria ALEXAlex-ID: agm010095428 · 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
A2B2C3_44_spg63
UAu2 UIr3
2024-05-29 13:16:08.581760
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010095428).
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 agm010095428
data_agm010095428
_cell_length_a 8.77826
_cell_length_b 8.77826
_cell_length_c 9.42726
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 157.52022
_cell_volume 277.76140
_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 0.14735 0.85265 0.25000 1.00000
U2 U 0.85265 0.14735 0.75000 1.00000
U3 U 0.93660 0.06340 0.25000 1.00000
U4 U 0.06340 0.93660 0.75000 1.00000
Ir1 Ir 0.24002 0.75998 0.75000 1.00000
Ir2 Ir 0.75998 0.24002 0.25000 1.00000
Ir3 Ir 0.54344 0.45656 0.39291 1.00000
Ir4 Ir 0.45656 0.54344 0.60709 1.00000
Ir5 Ir 0.45656 0.54344 0.89291 1.00000
Ir6 Ir 0.54344 0.45656 0.10709 1.00000
Au1 Au 0.68042 0.31958 0.95781 1.00000
Au2 Au 0.31958 0.68042 0.04219 1.00000
Au3 Au 0.31958 0.68042 0.45781 1.00000
Au4 Au 0.68042 0.31958 0.54219 1.00000
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