Cs2SeS6
Alexandria ALEXAlex-ID: agm005693328 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_3290_spg2
CsS3 Se
2023-07-09 18:59:32.276899
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005693328).
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 agm005693328
data_agm005693328
_cell_length_a 5.79547
_cell_length_b 8.64178
_cell_length_c 8.73337
_cell_angle_alpha 118.98620
_cell_angle_beta 74.76943
_cell_angle_gamma 74.71345
_cell_volume 327.17404
_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 0.47353 0.85789 0.17912 1.00000
Cs2 Cs 0.52647 0.14211 0.82088 1.00000
Se1 Se 0.00000 0.00000 0.00000 1.00000
S1 S 0.00585 0.64900 0.31446 1.00000
S2 S 0.99415 0.35100 0.68554 1.00000
S3 S 0.01164 0.70996 0.71882 1.00000
S4 S 0.77781 0.33463 0.53812 1.00000
S5 S 0.22219 0.66537 0.46188 1.00000
S6 S 0.98836 0.29004 0.28118 1.00000
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