Zn2H8PbAu
Alexandria ALEXAlex-ID: agm007180463 · 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_1143_spg2
ZnH2 ZnAu H6Pb
2024-01-28 18:55:11.088613
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007180463).
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 agm007180463
data_agm007180463
_cell_length_a 5.02715
_cell_length_b 5.41679
_cell_length_c 7.03405
_cell_angle_alpha 94.79487
_cell_angle_beta 78.11240
_cell_angle_gamma 116.41449
_cell_volume 167.86067
_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 0.69704 0.58115 0.77966 1.00000
Zn2 Zn 0.30296 0.41885 0.22034 1.00000
H1 H 0.50210 0.68986 0.68748 1.00000
H2 H 0.79188 0.33973 0.70123 1.00000
H3 H 0.49790 0.31014 0.31252 1.00000
H4 H 0.28775 0.33258 0.96297 1.00000
H5 H 0.71225 0.66742 0.03703 1.00000
H6 H 0.09635 0.93034 0.75281 1.00000
H7 H 0.90365 0.06966 0.24719 1.00000
H8 H 0.20812 0.66027 0.29877 1.00000
Pb1 Pb 0.50000 0.00000 0.50000 1.00000
Au1 Au 0.00000 0.00000 0.00000 1.00000
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