K5Pb2S5
Alexandria ALEXAlex-ID: agm003374170 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B5C5_31_spg12
K2PbS2 KS
2022-02-08 21:46:26.968194
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003374170).
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 agm003374170
data_agm003374170
_cell_length_a 4.53428
_cell_length_b 7.60271
_cell_length_c 12.43513
_cell_angle_alpha 108.24435
_cell_angle_beta 90.00000
_cell_angle_gamma 107.34961
_cell_volume 386.53557
_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 0.50000 0.00000 0.50000 1.00000
K2 K 0.65984 0.31967 0.05748 1.00000
K3 K 0.74600 0.49201 0.36225 1.00000
K4 K 0.25400 0.50799 0.63775 1.00000
K5 K 0.34016 0.68033 0.94252 1.00000
Pb1 Pb 0.04584 0.09168 0.79548 1.00000
Pb2 Pb 0.95416 0.90832 0.20452 1.00000
S1 S 0.10364 0.20728 0.39081 1.00000
S2 S 0.66121 0.32242 0.79131 1.00000
S3 S 0.33879 0.67758 0.20869 1.00000
S4 S 0.89636 0.79272 0.60919 1.00000
S5 S 0.00000 0.00000 0.00000 1.00000
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