SmCu(H2Pd)2
Alexandria ALEXAlex-ID: agm007129083 · 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
ABC2D4_498_spg23
SmH4Pd3 SmH4Pd Cu
2024-03-05 11:33:29.068760
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007129083).
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 agm007129083
data_agm007129083
_cell_length_a 4.96396
_cell_length_b 4.74364
_cell_length_c 5.12459
_cell_angle_alpha 112.59339
_cell_angle_beta 61.50246
_cell_angle_gamma 120.14336
_cell_volume 90.03322
_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 0.30058 0.83077 0.60421 1.00000
Cu1 Cu 0.82283 0.24357 0.95048 1.00000
H1 H 0.24054 0.37056 0.75829 1.00000
H2 H 0.42246 0.97143 0.13282 1.00000
H3 H 0.82564 0.65336 0.07693 1.00000
H4 H 0.81243 0.88458 0.62778 1.00000
Pd1 Pd 0.52533 0.58634 0.94024 1.00000
Pd2 Pd 0.05018 0.07233 0.29630 1.00000
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