YH12Pd5
Alexandria ALEXAlex-ID: agm006564523 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C12_205_spg2
H4Pd YH4Pd3
2024-02-26 10:36:49
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006564523).
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 agm006564523
data_agm006564523
_cell_length_a 4.93453
_cell_length_b 3.76333
_cell_length_c 9.66928
_cell_angle_alpha 95.52418
_cell_angle_beta 92.14270
_cell_angle_gamma 116.12138
_cell_volume 159.83194
_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
Y1 Y 0.50000 0.00000 0.50000 1.00000
H1 H 0.19190 0.77585 0.28180 1.00000
H2 H 0.80810 0.22415 0.71820 1.00000
H3 H 0.26887 0.79134 0.98626 1.00000
H4 H 0.73113 0.20866 0.01374 1.00000
H5 H 0.79160 0.66734 0.52766 1.00000
H6 H 0.20840 0.33266 0.47234 1.00000
H7 H 0.73848 0.21905 0.30837 1.00000
H8 H 0.26152 0.78095 0.69163 1.00000
H9 H 0.32793 0.33110 0.14668 1.00000
H10 H 0.67207 0.66890 0.85332 1.00000
H11 H 0.17804 0.13633 0.84194 1.00000
H12 H 0.82196 0.86367 0.15806 1.00000
Pd1 Pd 0.09571 0.21720 0.29862 1.00000
Pd2 Pd 0.90429 0.78280 0.70138 1.00000
Pd3 Pd 0.51574 0.06079 0.84338 1.00000
Pd4 Pd 0.48426 0.93921 0.15662 1.00000
Pd5 Pd 0.00000 0.00000 0.00000 1.00000
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