YCr(H4Pd)2
Alexandria ALEXAlex-ID: agm007306426 · 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
ABC2D8_0_spg164
H4Pd YH3 YH4Pd3 CrH
2025-05-27 07:02:03
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007306426).
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 agm007306426
data_agm007306426
_cell_length_a 4.26914
_cell_length_b 4.51971
_cell_length_c 6.40666
_cell_angle_alpha 82.94072
_cell_angle_beta 81.06966
_cell_angle_gamma 64.89418
_cell_volume 110.35761
_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 0.00000 0.00000 0.50000 1.00000
Cr1 Cr 0.00000 0.00000 0.00000 1.00000
H1 H 0.93230 0.74788 0.23233 1.00000
H2 H 0.73532 0.43368 0.07807 1.00000
H3 H 0.26940 0.04042 0.17031 1.00000
H4 H 0.06770 0.25212 0.76767 1.00000
H5 H 0.26468 0.56632 0.92193 1.00000
H6 H 0.73060 0.95958 0.82969 1.00000
H7 H 0.60201 0.72022 0.54939 1.00000
H8 H 0.39799 0.27978 0.45061 1.00000
Pd1 Pd 0.66010 0.59982 0.80562 1.00000
Pd2 Pd 0.33990 0.40018 0.19438 1.00000
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