Sr5(HPd)2
Alexandria ALEXAlex-ID: agm006501596 · 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_1602_spg46
Sr3Pd2 SrH2 Sr7Pd3
2024-02-27 07:13:09
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006501596).
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 agm006501596
data_agm006501596
_cell_length_a 10.93303
_cell_length_b 10.93303
_cell_length_c 10.93303
_cell_angle_alpha 142.79408
_cell_angle_beta 136.08120
_cell_angle_gamma 58.88275
_cell_volume 543.05585
_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 0.26681 0.67586 0.08120 1.00000
Sr2 Sr 0.40535 0.32414 0.59096 1.00000
Sr3 Sr 0.76681 0.68561 0.59096 1.00000
Sr4 Sr 0.90535 0.31439 0.08120 1.00000
Sr5 Sr 0.26739 0.93325 0.91597 1.00000
Sr6 Sr 0.98271 0.06675 0.33413 1.00000
Sr7 Sr 0.76739 0.85142 0.33413 1.00000
Sr8 Sr 0.48271 0.14858 0.91597 1.00000
Sr9 Sr 0.74754 0.38622 0.63376 1.00000
Sr10 Sr 0.24754 0.61378 0.36131 1.00000
H1 H 0.54909 0.11833 0.37995 1.00000
H2 H 0.26162 0.88167 0.43076 1.00000
H3 H 0.04909 0.66914 0.43076 1.00000
H4 H 0.76162 0.33086 0.37995 1.00000
Pd1 Pd 0.08685 0.00000 0.08685 1.00000
Pd2 Pd 0.58685 0.50000 0.08685 1.00000
Pd3 Pd 0.09664 0.21895 0.81559 1.00000
Pd4 Pd 0.59664 0.78105 0.87769 1.00000
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