Cs3(Pb2Au)2
Alexandria ALEXAlex-ID: agm003333014 · 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_134_spg12
CsPb2Au Cs3Pb4Au Cs4Pb2Au7
2022-01-27 02:28:33.732388
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003333014).
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}
}
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# CIF generated by HEAS from Alexandria entry agm003333014
data_agm003333014
_cell_length_a 4.82396
_cell_length_b 7.87646
_cell_length_c 11.25947
_cell_angle_alpha 65.91218
_cell_angle_beta 77.67317
_cell_angle_gamma 72.28744
_cell_volume 370.07633
_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
Cs1 Cs 0.63111 0.12392 0.61314 1.00000
Cs2 Cs 0.00000 0.00000 0.00000 1.00000
Cs3 Cs 0.36889 0.87608 0.38686 1.00000
Pb1 Pb 0.28074 0.35278 0.08685 1.00000
Pb2 Pb 0.91316 0.51870 0.65337 1.00000
Pb3 Pb 0.08684 0.48130 0.34663 1.00000
Pb4 Pb 0.71926 0.64722 0.91315 1.00000
Au1 Au 0.66089 0.47498 0.20472 1.00000
Au2 Au 0.33911 0.52502 0.79528 1.00000
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