Hg2(SbPb)5
Alexandria ALEXAlex-ID: agm005667329 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B5C5_18_spg12
Hg Sb Pb
2023-06-19 08:37:47.310810
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005667329).
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 agm005667329
data_agm005667329
_cell_length_a 4.76977
_cell_length_b 9.36775
_cell_length_c 8.96829
_cell_angle_alpha 98.61654
_cell_angle_beta 74.57818
_cell_angle_gamma 75.25101
_cell_volume 363.25298
_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 0.37337 0.47664 0.77662 1.00000
Hg2 Hg 0.62663 0.52336 0.22338 1.00000
Sb1 Sb 0.70726 0.22134 0.36413 1.00000
Sb2 Sb 0.94769 0.28263 0.82198 1.00000
Sb3 Sb 0.05231 0.71737 0.17802 1.00000
Sb4 Sb 0.29274 0.77866 0.63587 1.00000
Sb5 Sb 0.00000 0.00000 0.00000 1.00000
Pb1 Pb 0.00000 0.50000 0.50000 1.00000
Pb2 Pb 0.67724 0.74013 0.90539 1.00000
Pb3 Pb 0.35312 0.95178 0.34197 1.00000
Pb4 Pb 0.64688 0.04822 0.65803 1.00000
Pb5 Pb 0.32276 0.25987 0.09461 1.00000
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