Ir2PdRh6
Alexandria ALEXAlex-ID: agm005709194 · 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
AB2C6_636_spg71
Ir2Rh5 Pd IrRh6
2023-07-12 22:34:13.916730
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005709194).
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 agm005709194
data_agm005709194
_cell_length_a 2.71023
_cell_length_b 13.40198
_cell_length_c 7.76362
_cell_angle_alpha 149.66951
_cell_angle_beta 100.05223
_cell_angle_gamma 90.00000
_cell_volume 133.62613
_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
Ir1 Ir 0.17839 0.17839 0.35679 1.00000
Ir2 Ir 0.82161 0.82161 0.64321 1.00000
Pd1 Pd 0.00000 0.50000 0.00000 1.00000
Rh1 Rh 0.32496 0.50083 0.64993 1.00000
Rh2 Rh 0.67504 0.49917 0.35007 1.00000
Rh3 Rh 0.67504 0.85089 0.35007 1.00000
Rh4 Rh 0.50000 0.14490 0.00000 1.00000
Rh5 Rh 0.50000 0.85510 1.00000 1.00000
Rh6 Rh 0.32496 0.14911 0.64993 1.00000
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