K2PuSnS5
Alexandria ALEXAlex-ID: agm005155428 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_220_spg36
K2(PuS2)3 K2SnS3 K2Sn2S5 PuS3
2023-01-26 03:40:04.172783
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005155428).
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 agm005155428
data_agm005155428
_cell_length_a 4.01950
_cell_length_b 9.06798
_cell_length_c 14.67612
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.80488
_cell_volume 521.62264
_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 0.86983 0.73965 0.75383 1.00000
K2 K 0.12386 0.24771 0.72816 1.00000
K3 K 0.13017 0.26035 0.25383 1.00000
K4 K 0.87614 0.75229 0.22816 1.00000
Pu1 Pu 0.76708 0.53416 0.50087 1.00000
Pu2 Pu 0.23292 0.46584 0.00087 1.00000
Sn1 Sn 0.49947 0.99893 0.96327 1.00000
Sn2 Sn 0.50053 0.00107 0.46327 1.00000
S1 S 0.38307 0.76613 0.04650 1.00000
S2 S 0.72625 0.45250 0.88336 1.00000
S3 S 0.49778 0.99555 0.80408 1.00000
S4 S 0.28214 0.56428 0.61669 1.00000
S5 S 0.92961 0.85923 0.52723 1.00000
S6 S 0.61693 0.23387 0.54650 1.00000
S7 S 0.27375 0.54750 0.38336 1.00000
S8 S 0.50222 0.00445 0.30408 1.00000
S9 S 0.71786 0.43572 0.11669 1.00000
S10 S 0.07039 0.14077 0.02723 1.00000
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