YZn(H3Pd)2
Alexandria ALEXAlex-ID: agm007707448 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_417_spg15
YH4Pd3 YH3 H4Pd ZnPd
2025-05-27 05:32:11
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007707448).
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 agm007707448
data_agm007707448
_cell_length_a 6.19726
_cell_length_b 6.15863
_cell_length_c 6.20030
_cell_angle_alpha 64.88454
_cell_angle_beta 81.17562
_cell_angle_gamma 64.87069
_cell_volume 193.88654
_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 0.66273 0.25008 0.33708 1.00000
Y2 Y 0.33727 0.74992 0.66292 1.00000
Zn1 Zn 0.23253 0.24999 0.76655 1.00000
Zn2 Zn 0.76747 0.75001 0.23345 1.00000
H1 H 0.60954 0.08593 0.10572 1.00000
H2 H 0.89416 0.41401 0.39015 1.00000
H3 H 0.39046 0.91407 0.89428 1.00000
H4 H 0.10584 0.58599 0.60985 1.00000
H5 H 0.91465 0.95552 0.69721 1.00000
H6 H 0.30278 0.54470 0.08500 1.00000
H7 H 0.08535 0.04448 0.30279 1.00000
H8 H 0.69722 0.45530 0.91500 1.00000
H9 H 0.52144 0.33159 0.67297 1.00000
H10 H 0.32684 0.16833 0.47887 1.00000
H11 H 0.47856 0.66841 0.32703 1.00000
H12 H 0.67316 0.83167 0.52113 1.00000
Pd1 Pd 0.85394 0.66100 0.78577 1.00000
Pd2 Pd 0.21427 0.83902 0.14598 1.00000
Pd3 Pd 0.14606 0.33900 0.21423 1.00000
Pd4 Pd 0.78573 0.16098 0.85402 1.00000
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