As4Pb3
Alexandria ALEXAlex-ID: agm005487526 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4_122_spg139
As2Pb3 As
2023-03-17 23:17:39.528151
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005487526).
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 agm005487526
data_agm005487526
_cell_length_a 14.09953
_cell_length_b 14.09953
_cell_length_c 14.09953
_cell_angle_alpha 165.41123
_cell_angle_beta 165.41123
_cell_angle_gamma 20.68816
_cell_volume 177.80412
_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
As1 As 0.88318 0.88318 0.00000 1.00000
As2 As 0.11682 0.11682 0.00000 1.00000
As3 As 0.58303 0.58303 0.00000 1.00000
As4 As 0.41697 0.41697 0.00000 1.00000
Pb1 Pb 0.00000 0.00000 0.00000 1.00000
Pb2 Pb 0.70624 0.70624 0.00000 1.00000
Pb3 Pb 0.29376 0.29376 0.00000 1.00000
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