Zn3(CuH4)2
Alexandria ALEXAlex-ID: agm007265602 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C8_1129_spg5
CuH4 Zn8Cu5 ZnH2
2024-10-22 02:27:06.747884
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007265602).
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 agm007265602
data_agm007265602
_cell_length_a 5.78384
_cell_length_b 5.78384
_cell_length_c 4.20718
_cell_angle_alpha 88.90622
_cell_angle_beta 88.90622
_cell_angle_gamma 91.85887
_cell_volume 140.61520
_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 0.08354 0.91646 0.00000 1.00000
Zn2 Zn 0.31750 0.68250 0.50000 1.00000
Zn3 Zn 0.63662 0.36338 0.50000 1.00000
Cu1 Cu 0.39381 0.23481 0.02841 1.00000
Cu2 Cu 0.76519 0.60619 0.97159 1.00000
H1 H 0.60131 0.64796 0.30216 1.00000
H2 H 0.35204 0.39869 0.69784 1.00000
H3 H 0.12662 0.17249 0.15848 1.00000
H4 H 0.82751 0.87338 0.84152 1.00000
H5 H 0.59379 0.13773 0.27230 1.00000
H6 H 0.10429 0.66452 0.23820 1.00000
H7 H 0.86227 0.40621 0.72770 1.00000
H8 H 0.33548 0.89571 0.76180 1.00000
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