K(SeS3)2
Alexandria ALEXAlex-ID: agm005652346 · 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_3260_spg1
KS3 SeS7 Se
2023-07-09 18:19:37.985529
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005652346).
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 agm005652346
data_agm005652346
_cell_length_a 5.05760
_cell_length_b 7.43342
_cell_length_c 9.69169
_cell_angle_alpha 131.53540
_cell_angle_beta 78.87149
_cell_angle_gamma 97.71906
_cell_volume 267.60365
_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 0.77545 0.99175 0.11848 1.00000
Se1 Se 0.56296 0.41224 0.60130 1.00000
Se2 Se 0.55230 0.59239 0.19287 1.00000
S1 S 0.75531 0.00303 0.48229 1.00000
S2 S 0.91652 0.43730 0.97710 1.00000
S3 S 0.93178 0.55890 0.53650 1.00000
S4 S 0.17721 0.26397 0.98589 1.00000
S5 S 0.13377 0.00147 0.38316 1.00000
S6 S 0.19470 0.73896 0.72237 1.00000
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