PbSBr
Alexandria ALEXAlex-ID: agm002129083 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_6661_spg8
PbS13 PbS PbBr2
2021-11-16 15:05:52
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002129083).
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
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# CIF generated by HEAS from Alexandria entry agm002129083
data_agm002129083
_cell_length_a 8.39839
_cell_length_b 4.23953
_cell_length_c 10.82811
_cell_angle_alpha 90.00000
_cell_angle_beta 102.83809
_cell_angle_gamma 90.00000
_cell_volume 375.89967
_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 0.16395 0.00000 0.45806 1.00000
Pb2 Pb 0.16395 0.50000 0.95806 1.00000
Pb3 Pb 0.61268 0.00000 0.24595 1.00000
Pb4 Pb 0.61268 0.50000 0.74595 1.00000
S1 S 0.92716 0.00000 0.90057 1.00000
S2 S 0.92716 0.50000 0.40057 1.00000
S3 S 0.81640 0.00000 0.70671 1.00000
S4 S 0.81640 0.50000 0.20671 1.00000
Br1 Br 0.20388 0.00000 0.19363 1.00000
Br2 Br 0.20388 0.50000 0.69363 1.00000
Br3 Br 0.48494 0.00000 0.97045 1.00000
Br4 Br 0.48494 0.50000 0.47045 1.00000
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