Cd2(HgPb)5
Alexandria ALEXAlex-ID: agm005646579 · 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
A2B5C5_136_spg2
Cd Hg Pb
2023-06-20 17:51:42.755214
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005646579).
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 agm005646579
data_agm005646579
_cell_length_a 5.55287
_cell_length_b 8.73761
_cell_length_c 11.09174
_cell_angle_alpha 128.56928
_cell_angle_beta 89.83943
_cell_angle_gamma 117.48168
_cell_volume 340.34062
_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
Cd1 Cd 0.00379 0.00520 0.66766 1.00000
Cd2 Cd 0.99621 0.99480 0.33234 1.00000
Hg1 Hg 0.75883 0.51395 0.25851 1.00000
Hg2 Hg 0.50315 0.99769 0.82748 1.00000
Hg3 Hg 0.49685 0.00231 0.17252 1.00000
Hg4 Hg 0.24117 0.48605 0.74149 1.00000
Hg5 Hg 0.00000 0.00000 0.00000 1.00000
Pb1 Pb 0.50000 0.00000 0.50000 1.00000
Pb2 Pb 0.24117 0.48222 0.07986 1.00000
Pb3 Pb 0.23258 0.47208 0.39754 1.00000
Pb4 Pb 0.76742 0.52792 0.60246 1.00000
Pb5 Pb 0.75883 0.51778 0.92014 1.00000
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