In2ReH6Ir
Alexandria ALEXAlex-ID: agm007304033 · 空间群: P2/m (#10)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_606_spg71
InH6Ir InReH8 Re3Ir In
2024-03-15 21:33:37.711569
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007304033).
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 agm007304033
data_agm007304033
_cell_length_a 4.23443
_cell_length_b 4.34981
_cell_length_c 6.48908
_cell_angle_alpha 90.07032
_cell_angle_beta 93.13917
_cell_angle_gamma 90.01727
_cell_volume 119.34264
_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
In1 In 0.07269 0.50030 0.29557 1.00000
In2 In 0.92731 0.49970 0.70443 1.00000
Re1 Re 0.00000 0.00000 0.00000 1.00000
H1 H 0.15302 0.00021 0.25911 1.00000
H2 H 0.32184 0.19085 0.86828 1.00000
H3 H 0.84698 0.99979 0.74089 1.00000
H4 H 0.32140 0.80823 0.86816 1.00000
H5 H 0.67816 0.80915 0.13172 1.00000
H6 H 0.67860 0.19177 0.13184 1.00000
Ir1 Ir 0.50000 0.50000 0.00000 1.00000
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