Sc(H4Pd)3
Alexandria ALEXAlex-ID: agm081293554 · 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
AB3C12_989_spg1
Sc(HPd)4 H4Pd ScH3
2025-05-28 18:20:38
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm081293554).
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 agm081293554
data_agm081293554
_cell_length_a 5.29239
_cell_length_b 4.98284
_cell_length_c 6.08045
_cell_angle_alpha 101.50092
_cell_angle_beta 63.64636
_cell_angle_gamma 108.35308
_cell_volume 136.03960
_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
Sc1 Sc 0.58958 0.54725 0.56237 1.00000
H1 H 0.88510 0.76759 0.72920 1.00000
H2 H 0.05830 0.13445 0.12532 1.00000
H3 H 0.23030 0.15960 0.63080 1.00000
H4 H 0.65036 0.79188 0.27643 1.00000
H5 H 0.47090 0.40941 0.91030 1.00000
H6 H 0.73236 0.34714 0.21013 1.00000
H7 H 0.03812 0.74177 0.38029 1.00000
H8 H 0.76028 0.66928 0.83194 1.00000
H9 H 0.49235 0.70509 0.29087 1.00000
H10 H 0.70603 0.06427 0.60271 1.00000
H11 H 0.54142 0.27089 0.25977 1.00000
H12 H 0.22754 0.68810 0.83699 1.00000
Pd1 Pd 0.35975 0.05422 0.84136 1.00000
Pd2 Pd 0.15087 0.52862 0.11253 1.00000
Pd3 Pd 0.10676 0.12044 0.39900 1.00000
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