Ba(SnPb3)2
Alexandria ALEXAlex-ID: agm003501985 · 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
AB2C6_652_spg12
BaSn2 Pb
2022-03-10 22:50:47.505164
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003501985).
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 agm003501985
data_agm003501985
_cell_length_a 6.90800
_cell_length_b 7.13018
_cell_length_c 7.13018
_cell_angle_alpha 59.57747
_cell_angle_beta 94.62010
_cell_angle_gamma 94.62010
_cell_volume 301.53689
_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 1.00000 0.00000 0.00000 1.00000
Sn1 Sn 0.12837 0.40824 0.40824 1.00000
Sn2 Sn 0.87163 0.59176 0.59176 1.00000
Pb1 Pb 0.26031 0.95297 0.50435 1.00000
Pb2 Pb 0.73969 0.04703 0.49565 1.00000
Pb3 Pb 0.73969 0.49565 0.04703 1.00000
Pb4 Pb 0.50000 0.23889 0.76110 1.00000
Pb5 Pb 0.50000 0.76110 0.23889 1.00000
Pb6 Pb 0.26031 0.50435 0.95297 1.00000
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