Fe2Sn(I3Br)2
Alexandria ALEXAlex-ID: agm071481963 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D6_1599_spg212
Fe2SnI8 SnI4 FeBr2
2024-09-09 23:55:57.649888
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071481963).
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}
}晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm071481963
data_agm071481963
_cell_length_a 12.32338
_cell_length_b 12.32338
_cell_length_c 12.32338
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1871.49972
_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
Fe1 Fe 0.74731 0.74731 0.74731 1.00000
Fe2 Fe 0.75269 0.25269 0.24731 1.00000
Fe3 Fe 0.25269 0.24731 0.75269 1.00000
Fe4 Fe 0.24731 0.75269 0.25269 1.00000
Fe5 Fe 0.99731 0.49731 0.00269 1.00000
Fe6 Fe 0.50269 0.50269 0.50269 1.00000
Fe7 Fe 0.49731 0.00269 0.99731 1.00000
Fe8 Fe 0.00269 0.99731 0.49731 1.00000
Sn1 Sn 0.12500 0.12500 0.12500 1.00000
Sn2 Sn 0.37500 0.87500 0.62500 1.00000
Sn3 Sn 0.87500 0.62500 0.37500 1.00000
Sn4 Sn 0.62500 0.37500 0.87500 1.00000
I1 I 0.37855 0.13478 0.62739 1.00000
I2 I 0.12145 0.86522 0.12739 1.00000
I3 I 0.62145 0.63478 0.87261 1.00000
I4 I 0.87855 0.36522 0.37261 1.00000
I5 I 0.62739 0.37855 0.13478 1.00000
I6 I 0.12739 0.12145 0.86522 1.00000
I7 I 0.87261 0.62145 0.63478 1.00000
I8 I 0.37261 0.87855 0.36522 1.00000
I9 I 0.13478 0.62739 0.37855 1.00000
I10 I 0.86522 0.12739 0.12145 1.00000
I11 I 0.63478 0.87261 0.62145 1.00000
I12 I 0.36522 0.37261 0.87855 1.00000
I13 I 0.38478 0.12855 0.12261 1.00000
I14 I 0.11522 0.87145 0.62261 1.00000
I15 I 0.88478 0.37145 0.87739 1.00000
I16 I 0.61522 0.62855 0.37739 1.00000
I17 I 0.62855 0.37739 0.61522 1.00000
I18 I 0.37145 0.87739 0.88478 1.00000
I19 I 0.87145 0.62261 0.11522 1.00000
I20 I 0.12855 0.12261 0.38478 1.00000
I21 I 0.87739 0.88478 0.37145 1.00000
I22 I 0.37739 0.61522 0.62855 1.00000
I23 I 0.12261 0.38478 0.12855 1.00000
I24 I 0.62261 0.11522 0.87145 1.00000
Br1 Br 0.85505 0.85505 0.85505 1.00000
Br2 Br 0.64495 0.14495 0.35505 1.00000
Br3 Br 0.14495 0.35505 0.64495 1.00000
Br4 Br 0.35505 0.64495 0.14495 1.00000
Br5 Br 0.10505 0.60505 0.89495 1.00000
Br6 Br 0.39495 0.39495 0.39495 1.00000
Br7 Br 0.60505 0.89495 0.10505 1.00000
Br8 Br 0.89495 0.10505 0.60505 1.00000
