Zr6ReIr5
Alexandria ALEXAlex-ID: agm006136646 · 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
AB5C6_53_spg71
Zr5Ir3 ZrRe2 ZrIr
2023-09-13 10:18:57.770631
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006136646).
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 agm006136646
data_agm006136646
_cell_length_a 4.68502
_cell_length_b 6.55360
_cell_length_c 8.15133
_cell_angle_alpha 113.70261
_cell_angle_beta 106.70092
_cell_angle_gamma 90.00001
_cell_volume 217.58518
_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 0.00000 0.00000 0.00000 1.00000
Ir1 Ir 0.33982 0.83983 0.67963 1.00000
Ir2 Ir 0.67871 0.67871 0.35744 1.00000
Ir3 Ir 0.00000 0.50000 0.00000 1.00000
Ir4 Ir 0.32129 0.32129 0.64256 1.00000
Ir5 Ir 0.66018 0.16017 0.32037 1.00000
Zr1 Zr 0.16513 0.41774 0.33027 1.00000
Zr2 Zr 0.16514 0.91253 0.33028 1.00000
Zr3 Zr 0.50000 0.25282 0.00000 1.00000
Zr4 Zr 0.50000 0.74718 1.00000 1.00000
Zr5 Zr 0.83486 0.08747 0.66972 1.00000
Zr6 Zr 0.83487 0.58226 0.66973 1.00000
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