Sr6Sb3IBr2
Alexandria ALEXAlex-ID: agm034320789 · 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
AB2C3D6_28_spg12
Sr3SbBr3 Sr3SbI3 Sr5Sb3Br
2025-03-02 07:01:22
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034320789).
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 agm034320789
data_agm034320789
_cell_length_a 10.63693
_cell_length_b 10.63693
_cell_length_c 9.48249
_cell_angle_alpha 78.76303
_cell_angle_beta 101.23697
_cell_angle_gamma 153.75224
_cell_volume 464.89344
_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
Sr1 Sr 0.32473 0.67527 0.43097 1.00000
Sr2 Sr 0.66082 0.33918 0.09849 1.00000
Sr3 Sr 0.67527 0.32473 0.56903 1.00000
Sr4 Sr 0.99402 0.00598 0.77128 1.00000
Sr5 Sr 0.00598 0.99402 0.22872 1.00000
Sr6 Sr 0.33918 0.66082 0.90151 1.00000
Sb1 Sb 0.50000 0.50000 0.00000 1.00000
Sb2 Sb 0.83410 0.16590 0.66746 1.00000
Sb3 Sb 0.16590 0.83410 0.33254 1.00000
I1 I 0.50000 0.50000 0.50000 1.00000
Br1 Br 0.83220 0.16780 0.16455 1.00000
Br2 Br 0.16780 0.83220 0.83545 1.00000
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