SrH8PdRh4
Alexandria ALEXAlex-ID: agm007019930 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4D8_340_spg1
Sr3(H6Rh)2 H8Rh3 HPd Rh
2024-03-06 01:10:13.637392
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007019930).
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 agm007019930
data_agm007019930
_cell_length_a 4.75128
_cell_length_b 5.59697
_cell_length_c 6.02800
_cell_angle_alpha 82.56098
_cell_angle_beta 117.48065
_cell_angle_gamma 90.29251
_cell_volume 140.74468
_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
Sr1 Sr 0.27990 0.76849 0.01863 1.00000
H1 H 0.67701 0.10055 0.27253 1.00000
H2 H 0.15272 0.04428 0.25715 1.00000
H3 H 0.29406 0.41867 0.39164 1.00000
H4 H 0.43974 0.46447 0.81308 1.00000
H5 H 0.27621 0.07719 0.65533 1.00000
H6 H 0.69525 0.87752 0.72942 1.00000
H7 H 0.91558 0.38302 0.79785 1.00000
H8 H 0.78737 0.61242 0.40022 1.00000
Pd1 Pd 0.79848 0.26304 0.04116 1.00000
Rh1 Rh 0.51697 0.13752 0.48537 1.00000
Rh2 Rh 0.59131 0.61997 0.60534 1.00000
Rh3 Rh 0.07938 0.35993 0.58715 1.00000
Rh4 Rh 0.99603 0.87291 0.44514 1.00000
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