ZnInCuH6
Alexandria ALEXAlex-ID: agm007056568 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD6_648_spg1
InH10 InH2 Zn8Cu5 CuH4
2024-01-28 00:22:00.593596
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007056568).
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 agm007056568
data_agm007056568
_cell_length_a 5.10313
_cell_length_b 5.01871
_cell_length_c 4.82335
_cell_angle_alpha 90.80050
_cell_angle_beta 87.98933
_cell_angle_gamma 61.94770
_cell_volume 108.88653
_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 0.59060 0.11733 0.55812 1.00000
In1 In 0.05038 0.69895 0.09886 1.00000
Cu1 Cu 0.33072 0.73262 0.58687 1.00000
H1 H 0.33624 0.77660 0.25411 1.00000
H2 H 0.41140 0.97561 0.74108 1.00000
H3 H 0.98718 0.85501 0.72333 1.00000
H4 H 0.59195 0.42057 0.70152 1.00000
H5 H 0.01074 0.37679 0.11756 1.00000
H6 H 0.69059 0.04684 0.21847 1.00000
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