Sn4Se8F
Alexandria ALEXAlex-ID: agm097686869 · 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
AB4C8_1348_spg8
Sn5F12 SnSe2 Se
2025-06-21 15:44:51
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097686869).
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 agm097686869
data_agm097686869
_cell_length_a 4.08681
_cell_length_b 10.07350
_cell_length_c 11.14477
_cell_angle_alpha 53.72076
_cell_angle_beta 82.82970
_cell_angle_gamma 93.03879
_cell_volume 362.33067
_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
Sn1 Sn 0.49218 0.95165 0.00973 1.00000
Sn2 Sn 0.07564 0.45276 0.99999 1.00000
Sn3 Sn 0.82823 0.57736 0.45016 1.00000
Sn4 Sn 0.68823 0.11099 0.49884 1.00000
Se1 Se 0.45995 0.18611 0.13110 1.00000
Se2 Se 0.52461 0.63455 0.06846 1.00000
Se3 Se 0.60065 0.56266 0.75589 1.00000
Se4 Se 0.19027 0.07251 0.74719 1.00000
Se5 Se 0.23261 0.99650 0.39890 1.00000
Se6 Se 0.35482 0.46915 0.34188 1.00000
Se7 Se 0.21408 0.34356 0.69598 1.00000
Se8 Se 0.82714 0.80397 0.73599 1.00000
F1 F 0.01158 0.83824 0.16590 1.00000
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