ZnIn(H3Pd)2
Alexandria ALEXAlex-ID: agm007707607 · 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_494_spg15
ZnPd InPd H2
2024-06-24 12:06:53.453769
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007707607).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm007707607
data_agm007707607
_cell_length_a 7.22957
_cell_length_b 7.22957
_cell_length_c 4.91536
_cell_angle_alpha 77.29010
_cell_angle_beta 77.29010
_cell_angle_gamma 114.04179
_cell_volume 214.60284
_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
Zn1 Zn 0.91555 0.08445 0.25000 1.00000
Zn2 Zn 0.08445 0.91555 0.75000 1.00000
In1 In 0.28900 0.71100 0.25000 1.00000
In2 In 0.71100 0.28900 0.75000 1.00000
H1 H 0.32775 0.96215 0.49016 1.00000
H2 H 0.03785 0.67225 0.00984 1.00000
H3 H 0.67225 0.03785 0.50984 1.00000
H4 H 0.96215 0.32775 0.99016 1.00000
H5 H 0.23630 0.29412 0.34791 1.00000
H6 H 0.70588 0.76370 0.15209 1.00000
H7 H 0.76370 0.70588 0.65209 1.00000
H8 H 0.29412 0.23630 0.84791 1.00000
H9 H 0.55369 0.30463 0.11795 1.00000
H10 H 0.69537 0.44631 0.38205 1.00000
H11 H 0.44631 0.69537 0.88205 1.00000
H12 H 0.30463 0.55369 0.61795 1.00000
Pd1 Pd 0.11161 0.30003 0.68694 1.00000
Pd2 Pd 0.69997 0.88839 0.81306 1.00000
Pd3 Pd 0.88839 0.69997 0.31306 1.00000
Pd4 Pd 0.30003 0.11161 0.18694 1.00000
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