ZrIn(H4Pd)2
Alexandria ALEXAlex-ID: agm007448736 · 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_52_spg2
Zr4H15 InHPd3 InPd H2
2024-10-15 11:17:16.823024
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007448736).
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 agm007448736
data_agm007448736
_cell_length_a 3.98537
_cell_length_b 5.18570
_cell_length_c 5.60330
_cell_angle_alpha 101.09172
_cell_angle_beta 108.14136
_cell_angle_gamma 87.56639
_cell_volume 107.97201
_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
Zr1 Zr 0.50000 0.50000 0.00000 1.00000
In1 In 0.00000 0.00000 0.00000 1.00000
H1 H 0.94622 0.36454 0.87253 1.00000
H2 H 0.60251 0.78866 0.37901 1.00000
H3 H 0.05378 0.63546 0.12747 1.00000
H4 H 0.39749 0.21134 0.62099 1.00000
H5 H 0.13208 0.62356 0.68012 1.00000
H6 H 0.86792 0.37644 0.31988 1.00000
H7 H 0.61726 0.64031 0.71976 1.00000
H8 H 0.38274 0.35969 0.28024 1.00000
Pd1 Pd 0.33158 0.88847 0.64080 1.00000
Pd2 Pd 0.66842 0.11153 0.35920 1.00000
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