Cs2Na(PbS2)2
Alexandria ALEXAlex-ID: agm004560041 · 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
AB2C2D4_161_spg12
Cs4PbS4 Na2S PbS
2022-06-19 17:06:35.461182
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004560041).
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 agm004560041
data_agm004560041
_cell_length_a 5.28045
_cell_length_b 7.91944
_cell_length_c 7.61275
_cell_angle_alpha 102.39596
_cell_angle_beta 90.00000
_cell_angle_gamma 109.47440
_cell_volume 292.25522
_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
Cs1 Cs 0.86846 0.73692 0.42712 1.00000
Cs2 Cs 0.13154 0.26308 0.57288 1.00000
Na1 Na 0.00000 0.00000 0.00000 1.00000
Pb1 Pb 0.35450 0.70900 0.94670 1.00000
Pb2 Pb 0.64550 0.29100 0.05330 1.00000
S1 S 0.80530 0.61060 0.85337 1.00000
S2 S 0.19470 0.38940 0.14663 1.00000
S3 S 0.49025 0.98051 0.23798 1.00000
S4 S 0.50975 0.01949 0.76202 1.00000
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