Rb4Na(SnI4)3
Alexandria ALEXAlex-ID: agm004705694 · 空间群: Im-3m (#229)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4D12_9_spg229
Rb4SnI6 RbSnI3 SnI4 NaI
2022-07-03 13:16:42.685596
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004705694).
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 agm004705694
data_agm004705694
_cell_length_a 10.70098
_cell_length_b 10.70098
_cell_length_c 10.70098
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 943.29759
_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
Rb1 Rb 0.50000 0.50000 0.50000 1.00000
Rb2 Rb 0.00000 0.00000 0.50000 1.00000
Rb3 Rb 0.50000 0.00000 0.00000 1.00000
Rb4 Rb 0.00000 0.50000 0.00000 1.00000
Na1 Na 0.00000 0.00000 0.00000 1.00000
Sn1 Sn 0.50000 0.00000 0.50000 1.00000
Sn2 Sn 0.50000 0.50000 0.00000 1.00000
Sn3 Sn 0.00000 0.50000 0.50000 1.00000
I1 I 0.25000 0.50000 0.75000 1.00000
I2 I 0.74687 1.00000 0.74687 1.00000
I3 I 0.25313 0.00000 0.25313 1.00000
I4 I 0.75000 0.50000 0.25000 1.00000
I5 I 0.74687 0.74687 1.00000 1.00000
I6 I 0.25313 0.25313 0.00000 1.00000
I7 I 0.75000 0.25000 0.50000 1.00000
I8 I 0.25000 0.75000 0.50000 1.00000
I9 I 0.50000 0.25000 0.75000 1.00000
I10 I 1.00000 0.74687 0.74687 1.00000
I11 I 0.50000 0.75000 0.25000 1.00000
I12 I 0.00000 0.25313 0.25313 1.00000
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