Sb2As2Pb
Alexandria ALEXAlex-ID: agm002909720 · 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
AB2C2_106_spg139
As2Pb3 Sb SbAs
2023-03-24 06:24:04.266160
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002909720).
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 agm002909720
data_agm002909720
_cell_length_a 4.04259
_cell_length_b 4.04259
_cell_length_c 8.58416
_cell_angle_alpha 76.38077
_cell_angle_beta 76.38077
_cell_angle_gamma 90.00000
_cell_volume 132.28045
_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
Pb1 Pb 0.00000 0.00000 0.00000 1.00000
Sb1 Sb 0.39547 0.39547 0.20905 1.00000
Sb2 Sb 0.60453 0.60453 0.79095 1.00000
As1 As 0.75000 0.25000 0.50000 1.00000
As2 As 0.25000 0.75000 0.50000 1.00000
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