Re3Ir5
Alexandria ALEXAlex-ID: agm005520344 · 空间群: P6_3/mcm (#193)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B5_596_spg40
ReIr2 ReIr
2023-07-28 08:20:27
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005520344).
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 agm005520344
data_agm005520344
_cell_length_a 7.61132
_cell_length_b 7.61066
_cell_length_c 4.96086
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 59.99381
_cell_volume 248.85295
_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
Re1 Re 0.58168 0.41830 0.75000 1.00000
Re2 Re 0.41823 0.58177 0.25000 1.00000
Re3 Re 0.41827 0.99999 0.75000 1.00000
Re4 Re 0.00000 0.41824 0.25000 1.00000
Re5 Re 0.58171 0.99998 0.25000 1.00000
Re6 Re 0.99998 0.58182 0.75000 1.00000
Ir1 Ir 0.79550 0.20449 0.25000 1.00000
Ir2 Ir 0.20450 0.79553 0.75000 1.00000
Ir3 Ir 0.20445 1.00000 0.25000 1.00000
Ir4 Ir 0.00000 0.20455 0.75000 1.00000
Ir5 Ir 0.66672 0.66659 0.00000 1.00000
Ir6 Ir 0.66672 0.66659 0.50000 1.00000
Ir7 Ir 0.33332 0.33335 1.00000 1.00000
Ir8 Ir 0.33332 0.33335 0.50000 1.00000
Ir9 Ir 0.79554 0.00004 0.75000 1.00000
Ir10 Ir 0.00000 0.79547 0.25000 1.00000
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