K2PbS2
Alexandria ALEXAlex-ID: agm070907714 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_5862_spg136
K2PbS2
2024-10-26 07:52:12.348574
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm070907714).
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 agm070907714
data_agm070907714
_cell_length_a 12.38216
_cell_length_b 4.32594
_cell_length_c 14.06101
_cell_angle_alpha 72.13705
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 716.86274
_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 0.64403 0.02357 0.72721 1.00000
K2 K 0.14403 0.97643 0.77279 1.00000
K3 K 0.35597 0.97643 0.27279 1.00000
K4 K 0.85597 0.02357 0.22721 1.00000
K5 K 0.59956 0.34549 0.40411 1.00000
K6 K 0.09956 0.65451 0.09589 1.00000
K7 K 0.90044 0.34549 0.90411 1.00000
K8 K 0.40044 0.65451 0.59589 1.00000
Pb1 Pb 0.37275 0.33861 0.91224 1.00000
Pb2 Pb 0.87275 0.66139 0.58776 1.00000
Pb3 Pb 0.62725 0.66139 0.08776 1.00000
Pb4 Pb 0.12725 0.33861 0.41224 1.00000
S1 S 0.66379 0.68507 0.56500 1.00000
S2 S 0.16379 0.31493 0.93500 1.00000
S3 S 0.33621 0.31493 0.43500 1.00000
S4 S 0.83621 0.68507 0.06500 1.00000
S5 S 0.60622 0.03029 0.21911 1.00000
S6 S 0.10622 0.96971 0.28089 1.00000
S7 S 0.89378 0.03029 0.71911 1.00000
S8 S 0.39378 0.96971 0.78089 1.00000
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