Hg9HPb2
Alexandria ALEXAlex-ID: agm101545381 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C9_678_spg8
Hg HgH4 Pb
2025-05-23 15:20:23
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm101545381).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm101545381
data_agm101545381
_cell_length_a 9.93752
_cell_length_b 9.93752
_cell_length_c 3.73660
_cell_angle_alpha 93.41043
_cell_angle_beta 86.58957
_cell_angle_gamma 119.55423
_cell_volume 320.23256
_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
Hg1 Hg 0.17019 0.82981 0.56282 1.00000
Hg2 Hg 0.99000 0.47947 0.87310 1.00000
Hg3 Hg 0.52765 0.47235 0.00313 1.00000
Hg4 Hg 0.22444 0.35159 0.57177 1.00000
Hg5 Hg 0.88360 0.11640 0.62295 1.00000
Hg6 Hg 0.26397 0.11418 0.08160 1.00000
Hg7 Hg 0.88582 0.73603 0.08160 1.00000
Hg8 Hg 0.52053 0.01000 0.87310 1.00000
Hg9 Hg 0.64841 0.77556 0.57177 1.00000
H1 H 0.88719 0.11281 0.12124 1.00000
Pb1 Pb 0.33399 0.66601 0.11024 1.00000
Pb2 Pb 0.67931 0.32069 0.48412 1.00000
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