Fe2(IrAu)3
Alexandria ALEXAlex-ID: agm008780353 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C3_48_spg12
Fe3Ir8 FeIr Au
2024-06-24 11:56:29.719313
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008780353).
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 agm008780353
data_agm008780353
_cell_length_a 8.22800
_cell_length_b 8.22800
_cell_length_c 8.22800
_cell_angle_alpha 152.14476
_cell_angle_beta 151.96289
_cell_angle_gamma 39.93490
_cell_volume 122.10292
_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 0.25122 0.25122 0.00000 1.00000
Fe2 Fe 0.74878 0.74878 0.00000 1.00000
Ir1 Ir 0.86207 0.36207 0.50000 1.00000
Ir2 Ir 0.00000 0.00000 0.00000 1.00000
Ir3 Ir 0.13793 0.63793 0.50000 1.00000
Au1 Au 0.36746 0.86746 0.50000 1.00000
Au2 Au 0.63254 0.13254 0.50000 1.00000
Au3 Au 0.50000 0.50000 0.00000 1.00000
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