InPb3Au2
Alexandria ALEXAlex-ID: agm005677244 · 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
AB2C3_1038_spg12
Pb2Au In2Au
2023-08-18 11:30:41.471835
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005677244).
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 agm005677244
data_agm005677244
_cell_length_a 3.73956
_cell_length_b 8.65428
_cell_length_c 10.65917
_cell_angle_alpha 74.86102
_cell_angle_beta 79.89711
_cell_angle_gamma 77.52280
_cell_volume 322.52637
_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
In1 In 0.40025 0.50617 0.69333 1.00000
In2 In 0.59975 0.49383 0.30667 1.00000
Pb1 Pb 0.03797 0.14765 0.77640 1.00000
Pb2 Pb 0.96203 0.85235 0.22360 1.00000
Pb3 Pb 0.62175 0.80362 0.95288 1.00000
Pb4 Pb 0.37825 0.19638 0.04712 1.00000
Pb5 Pb 0.75414 0.86421 0.62751 1.00000
Pb6 Pb 0.24586 0.13579 0.37249 1.00000
Au1 Au 0.81636 0.46894 0.89835 1.00000
Au2 Au 0.18364 0.53106 0.10165 1.00000
Au3 Au 0.59452 0.26228 0.54869 1.00000
Au4 Au 0.40548 0.73772 0.45131 1.00000
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