As3Pb2
Alexandria ALEXAlex-ID: agm005508155 · 空间群: Fdd2 (#43)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3_55_spg43
As2Pb3 As
2023-03-19 16:46:14.053314
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005508155).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005508155
data_agm005508155
_cell_length_a 9.40833
_cell_length_b 8.34003
_cell_length_c 6.15889
_cell_angle_alpha 79.35808
_cell_angle_beta 60.59896
_cell_angle_gamma 40.04297
_cell_volume 254.62869
_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 0.40149 0.82958 0.45562 1.00000
As2 As 0.31332 0.45562 0.82958 1.00000
As3 As 0.42042 0.84851 0.93668 1.00000
As4 As 0.79438 0.93668 0.84851 1.00000
As5 As 0.05306 0.94694 0.94694 1.00000
As6 As 0.30306 0.19694 0.19694 1.00000
Pb1 Pb 0.81915 0.26091 0.50696 1.00000
Pb2 Pb 0.41299 0.50696 0.26091 1.00000
Pb3 Pb 0.98909 0.43085 0.83701 1.00000
Pb4 Pb 0.74304 0.83701 0.43085 1.00000
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