Zn2HgH8
Alexandria ALEXAlex-ID: agm006567167 · 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
AB2C8_1422_spg2
HgH4 ZnH2
2023-12-25 16:30:00
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006567167).
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 agm006567167
data_agm006567167
_cell_length_a 2.81134
_cell_length_b 10.71931
_cell_length_c 11.24578
_cell_angle_alpha 152.61707
_cell_angle_beta 109.62760
_cell_angle_gamma 61.57605
_cell_volume 133.89135
_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
H1 H 0.84967 0.47992 0.17753 1.00000
H2 H 0.70292 0.88056 0.27145 1.00000
H3 H 0.56235 0.25707 0.40264 1.00000
H4 H 0.30041 0.19762 0.73761 1.00000
H5 H 0.43765 0.74293 0.59736 1.00000
H6 H 0.29708 0.11944 0.72855 1.00000
H7 H 0.15033 0.52008 0.82247 1.00000
H8 H 0.69959 0.80238 0.26239 1.00000
Zn1 Zn 0.41463 0.55238 0.32389 1.00000
Zn2 Zn 0.58537 0.44762 0.67611 1.00000
Hg1 Hg 0.50000 0.00000 0.00000 1.00000
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