Ba3(In2Pb)2
Alexandria ALEXAlex-ID: agm005656775 · 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
A2B3C4_272_spg12
BaIn2 BaInPb
2023-06-27 05:22:39.401250
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005656775).
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 agm005656775
data_agm005656775
_cell_length_a 5.13937
_cell_length_b 6.98794
_cell_length_c 10.57690
_cell_angle_alpha 66.56273
_cell_angle_beta 75.93914
_cell_angle_gamma 68.42422
_cell_volume 322.00785
_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 0.31834 0.70808 0.65525 1.00000
Ba2 Ba 0.00000 0.00000 0.00000 1.00000
Ba3 Ba 0.68166 0.29192 0.34475 1.00000
In1 In 0.25007 0.42256 0.07729 1.00000
In2 In 0.74993 0.57744 0.92271 1.00000
In3 In 0.00432 0.33863 0.65274 1.00000
In4 In 0.99568 0.66137 0.34726 1.00000
Pb1 Pb 0.38257 0.94647 0.28839 1.00000
Pb2 Pb 0.61743 0.05353 0.71161 1.00000
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