Pb(AuS3)2
Alexandria ALEXAlex-ID: agm097189705 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_5285_spg12
PbS13 AuS PbS
2025-04-07 06:40:31
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097189705).
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 agm097189705
data_agm097189705
_cell_length_a 5.52546
_cell_length_b 6.49886
_cell_length_c 6.91340
_cell_angle_alpha 85.67387
_cell_angle_beta 88.58198
_cell_angle_gamma 80.88358
_cell_volume 244.39949
_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 0.65835 0.58668 0.27335 1.00000
Au1 Au 0.02170 0.95620 0.98829 1.00000
Au2 Au 0.79868 0.12869 0.48946 1.00000
S1 S 0.54639 0.38540 0.89729 1.00000
S2 S 0.38384 0.61489 0.68557 1.00000
S3 S 0.14203 0.63505 0.16489 1.00000
S4 S 0.90008 0.26807 0.77276 1.00000
S5 S 0.67115 0.02157 0.20311 1.00000
S6 S 0.37778 0.90343 0.77528 1.00000
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