KHgPb11
Alexandria ALEXAlex-ID: agm005705284 · 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
ABC11_5_spg12
KPb2 KHg2 Pb
2023-06-29 15:22:59.212364
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005705284).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005705284
data_agm005705284
_cell_length_a 6.51241
_cell_length_b 8.79134
_cell_length_c 8.68292
_cell_angle_alpha 82.49205
_cell_angle_beta 67.97490
_cell_angle_gamma 69.60898
_cell_volume 431.96302
_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
K1 K 0.00000 0.00000 0.00000 1.00000
Hg1 Hg 0.50000 0.50000 0.00000 1.00000
Pb1 Pb 0.28603 0.22279 0.21740 1.00000
Pb2 Pb 0.71397 0.77721 0.78260 1.00000
Pb3 Pb 0.49656 0.77721 0.21740 1.00000
Pb4 Pb 0.50344 0.22279 0.78260 1.00000
Pb5 Pb 0.35447 0.64487 0.64465 1.00000
Pb6 Pb 0.64553 0.35513 0.35535 1.00000
Pb7 Pb 0.00088 0.35513 0.64465 1.00000
Pb8 Pb 0.99912 0.64487 0.35535 1.00000
Pb9 Pb 0.00000 0.50000 0.00000 1.00000
Pb10 Pb 0.50000 0.00000 0.50000 1.00000
Pb11 Pb 0.00000 0.00000 0.50000 1.00000
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