K(PbS3)2
Alexandria ALEXAlex-ID: agm097920190 · 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_5128_spg12
KS5 KS3 PbS
2025-04-07 07:48:31
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097920190).
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 agm097920190
data_agm097920190
_cell_length_a 7.19273
_cell_length_b 5.67915
_cell_length_c 8.14582
_cell_angle_alpha 89.84117
_cell_angle_beta 114.63854
_cell_angle_gamma 86.85153
_cell_volume 301.87364
_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
K1 K 0.55240 0.57946 0.31248 1.00000
Pb1 Pb 0.85508 0.01999 0.99029 1.00000
Pb2 Pb 0.06506 0.91153 0.46087 1.00000
S1 S 0.50486 0.51100 0.88514 1.00000
S2 S 0.22333 0.36823 0.74584 1.00000
S3 S 0.07776 0.64974 0.20314 1.00000
S4 S 0.99421 0.62053 0.70214 1.00000
S5 S 0.69253 0.07636 0.23139 1.00000
S6 S 0.53477 0.76317 0.71871 1.00000
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