SmH8IrPd4
Alexandria ALEXAlex-ID: agm006852452 · 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_586_spg1
Sm2HPd6 SmH6Ir HPd Ir
2024-03-26 10:19:34.066051
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006852452).
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 agm006852452
data_agm006852452
_cell_length_a 5.09116
_cell_length_b 5.09279
_cell_length_c 7.11996
_cell_angle_alpha 101.26569
_cell_angle_beta 107.12127
_cell_angle_gamma 121.35737
_cell_volume 136.22516
_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
Sm1 Sm 0.54134 0.87099 0.15597 1.00000
H1 H 0.12547 0.83317 0.79472 1.00000
H2 H 0.59488 0.83513 0.81048 1.00000
H3 H 0.06144 0.31890 0.78874 1.00000
H4 H 0.44903 0.58191 0.46514 1.00000
H5 H 0.04313 0.33316 0.12909 1.00000
H6 H 0.48620 0.34556 0.15823 1.00000
H7 H 0.04391 0.89538 0.11585 1.00000
H8 H 0.16302 0.96177 0.44341 1.00000
Ir1 Ir 0.04532 0.06847 0.93388 1.00000
Pd1 Pd 0.75870 0.43745 0.02196 1.00000
Pd2 Pd 0.55612 0.01451 0.57034 1.00000
Pd3 Pd 0.83799 0.62390 0.48556 1.00000
Pd4 Pd 0.29345 0.37971 0.62663 1.00000
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