Cs2SnBr5F
Alexandria ALEXAlex-ID: agm005167674 · 空间群: I4mm (#107)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_4_spg107
Cs2SnBr6 Cs2SnF6
2023-01-20 22:24:48.294340
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005167674).
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 agm005167674
data_agm005167674
_cell_length_a 7.85375
_cell_length_b 7.85375
_cell_length_c 7.85375
_cell_angle_alpha 89.48426
_cell_angle_beta 120.29821
_cell_angle_gamma 120.29821
_cell_volume 340.98555
_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 0.50000 0.24473 0.74473 1.00000
Cs2 Cs 0.50000 0.74473 0.24473 1.00000
Sn1 Sn 0.00000 0.99530 0.99530 1.00000
Br1 Br 0.47958 0.23167 0.23167 1.00000
Br2 Br 0.52042 0.75210 0.75210 1.00000
Br3 Br 0.00000 0.75210 0.23167 1.00000
Br4 Br 0.00000 0.23167 0.75210 1.00000
Br5 Br 1.00000 0.23277 0.23277 1.00000
F1 F 1.00000 0.81496 0.81496 1.00000
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