ScPbS3
Alexandria ALEXAlex-ID: agm003733207 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_20_spg148
PbS13 Sc2S3 PbS
2022-04-18 01:02:16.940951
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003733207).
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 agm003733207
data_agm003733207
_cell_length_a 6.76075
_cell_length_b 6.76711
_cell_length_c 7.30581
_cell_angle_alpha 62.44347
_cell_angle_beta 62.46206
_cell_angle_gamma 59.98471
_cell_volume 244.70391
_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
Sc1 Sc 0.34341 0.34353 0.97005 1.00000
Sc2 Sc 0.65659 0.65647 0.02995 1.00000
Pb1 Pb 0.86061 0.86061 0.41837 1.00000
Pb2 Pb 0.13939 0.13939 0.58163 1.00000
S1 S 0.71348 0.46388 0.76310 1.00000
S2 S 0.05939 0.71350 0.76323 1.00000
S3 S 0.46348 0.05944 0.76381 1.00000
S4 S 0.28652 0.53612 0.23690 1.00000
S5 S 0.94061 0.28650 0.23677 1.00000
S6 S 0.53652 0.94056 0.23619 1.00000
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