Sn4Se2Br3
Alexandria ALEXAlex-ID: agm005659366 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_352_spg164
SnSe Sn SnBr2
2023-06-28 06:41:19.063912
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005659366).
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 agm005659366
data_agm005659366
_cell_length_a 4.52581
_cell_length_b 4.52581
_cell_length_c 17.34339
_cell_angle_alpha 93.48000
_cell_angle_beta 86.51999
_cell_angle_gamma 125.06586
_cell_volume 290.08288
_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 0.33705 0.66295 0.88271 1.00000
Sn2 Sn 0.99988 0.00012 0.30636 1.00000
Sn3 Sn 0.00012 0.99988 0.69364 1.00000
Sn4 Sn 0.66295 0.33705 0.11729 1.00000
Se1 Se 0.66301 0.33699 0.79548 1.00000
Se2 Se 0.33699 0.66301 0.20452 1.00000
Br1 Br 0.66680 0.33320 0.39944 1.00000
Br2 Br 0.00000 0.00000 0.00000 1.00000
Br3 Br 0.33320 0.66680 0.60056 1.00000
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