ZnCd(CuH4)2
Alexandria ALEXAlex-ID: agm007446936 · 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
ABC2D8_31_spg5
Zn8Cu5 CdH4 Cu CuH4
2024-02-08 00:46:16
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007446936).
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 agm007446936
data_agm007446936
_cell_length_a 4.48278
_cell_length_b 4.57377
_cell_length_c 6.20617
_cell_angle_alpha 98.23604
_cell_angle_beta 97.88504
_cell_angle_gamma 104.68453
_cell_volume 119.80323
_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 0.76051 0.68420 0.38994 1.00000
Cd1 Cd 0.85591 0.88920 0.94076 1.00000
Cu1 Cu 0.15941 0.42798 0.74823 1.00000
Cu2 Cu 0.38631 0.16594 0.44355 1.00000
H1 H 0.30310 0.14279 0.68675 1.00000
H2 H 0.01016 0.31277 0.95316 1.00000
H3 H 0.43867 0.71504 0.93553 1.00000
H4 H 0.23586 0.44316 0.50272 1.00000
H5 H 0.04966 0.86795 0.26361 1.00000
H6 H 0.55232 0.32329 0.25494 1.00000
H7 H 0.58753 0.93635 0.50675 1.00000
H8 H 0.93646 0.63758 0.66514 1.00000
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