H5(PtRh)2
Alexandria ALEXAlex-ID: agm007307657 · 空间群: Ima2 (#46)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_532_spg9
Pt3Rh2 Pt H8Rh3
2024-02-09 15:12:05
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007307657).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm007307657
data_agm007307657
_cell_length_a 7.84874
_cell_length_b 7.84874
_cell_length_c 7.84874
_cell_angle_alpha 145.45864
_cell_angle_beta 145.93147
_cell_angle_gamma 49.30100
_cell_volume 152.87471
_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
H1 H 0.73618 0.19906 0.05903 1.00000
H2 H 0.85998 0.80094 0.53713 1.00000
H3 H 0.23618 0.17715 0.53713 1.00000
H4 H 0.35998 0.82285 0.05903 1.00000
H5 H 0.06650 0.26769 0.07114 1.00000
H6 H 0.80345 0.73231 0.79880 1.00000
H7 H 0.56650 0.49536 0.79880 1.00000
H8 H 0.30345 0.50464 0.07114 1.00000
H9 H 0.40287 0.87376 0.77664 1.00000
H10 H 0.90287 0.12624 0.52911 1.00000
Pt1 Pt 0.05025 0.00000 0.05025 1.00000
Pt2 Pt 0.55025 0.50000 0.05025 1.00000
Pt3 Pt 0.30988 0.26156 0.07144 1.00000
Pt4 Pt 0.80988 0.73844 0.04831 1.00000
Rh1 Rh 0.68311 0.12547 0.54925 1.00000
Rh2 Rh 0.42379 0.87453 0.55764 1.00000
Rh3 Rh 0.18311 0.63385 0.55764 1.00000
Rh4 Rh 0.92379 0.36615 0.54925 1.00000
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