BaSnPb11
Alexandria ALEXAlex-ID: agm005697743 · 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
BaPb3 BaSn2 Pb
2023-06-29 15:57:54.605169
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005697743).
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 agm005697743
data_agm005697743
_cell_length_a 6.53901
_cell_length_b 8.78535
_cell_length_c 8.83667
_cell_angle_alpha 82.04255
_cell_angle_beta 68.28481
_cell_angle_gamma 68.02744
_cell_volume 437.36239
_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
Ba1 Ba 0.00000 0.00000 0.00000 1.00000
Sn1 Sn 0.50000 0.50000 0.00000 1.00000
Pb1 Pb 0.29165 0.21612 0.21301 1.00000
Pb2 Pb 0.70835 0.78388 0.78699 1.00000
Pb3 Pb 0.49534 0.78388 0.21301 1.00000
Pb4 Pb 0.50466 0.21612 0.78699 1.00000
Pb5 Pb 0.35881 0.64259 0.64818 1.00000
Pb6 Pb 0.64119 0.35741 0.35182 1.00000
Pb7 Pb 0.99301 0.35741 0.64818 1.00000
Pb8 Pb 0.00699 0.64259 0.35182 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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