FeIr5Rh12
Alexandria ALEXAlex-ID: agm063926599 · 空间群: Cmmm (#65)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C12_133_spg65
Ir3Rh4 FeRh7 Fe2(IrRh)3
2024-11-09 18:29:41.756458
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm063926599).
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 agm063926599
data_agm063926599
_cell_length_a 8.15975
_cell_length_b 8.15975
_cell_length_c 3.82941
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 89.90371
_cell_volume 254.96727
_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
Fe1 Fe 0.00000 0.00000 0.00000 1.00000
Ir1 Ir 0.50000 0.50000 0.50000 1.00000
Ir2 Ir 0.16463 0.83537 0.50000 1.00000
Ir3 Ir 0.83537 0.16463 0.50000 1.00000
Ir4 Ir 0.66800 0.33200 0.00000 1.00000
Ir5 Ir 0.33200 0.66800 0.00000 1.00000
Rh1 Rh 0.83768 0.83768 0.50000 1.00000
Rh2 Rh 0.16232 0.16232 0.50000 1.00000
Rh3 Rh 0.66564 0.66564 0.00000 1.00000
Rh4 Rh 0.33436 0.33436 0.00000 1.00000
Rh5 Rh 0.32927 0.99842 0.00000 1.00000
Rh6 Rh 0.00158 0.67073 0.00000 1.00000
Rh7 Rh 0.99842 0.32927 0.00000 1.00000
Rh8 Rh 0.67073 0.00158 0.00000 1.00000
Rh9 Rh 0.49872 0.83236 0.50000 1.00000
Rh10 Rh 0.83236 0.49872 0.50000 1.00000
Rh11 Rh 0.16764 0.50128 0.50000 1.00000
Rh12 Rh 0.50128 0.16764 0.50000 1.00000
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