Fe2I6Br
Alexandria ALEXAlex-ID: agm005652105 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_2362_spg15
FeIBr FeI2 I
2023-07-07 06:32:21.208175
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005652105).
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
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# CIF generated by HEAS from Alexandria entry agm005652105
data_agm005652105
_cell_length_a 7.37410
_cell_length_b 11.23852
_cell_length_c 11.23849
_cell_angle_alpha 80.31488
_cell_angle_beta 91.39930
_cell_angle_gamma 91.39935
_cell_volume 917.63460
_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 0.29972 0.64129 0.79380 1.00000
Fe2 Fe 0.20028 0.20620 0.35871 1.00000
Fe3 Fe 0.70028 0.35871 0.20620 1.00000
Fe4 Fe 0.79972 0.79380 0.64129 1.00000
I1 I 0.63095 0.58859 0.73210 1.00000
I2 I 0.86905 0.26790 0.41141 1.00000
I3 I 0.36905 0.41141 0.26790 1.00000
I4 I 0.13095 0.73210 0.58859 1.00000
I5 I 0.66141 0.88055 0.43591 1.00000
I6 I 0.83859 0.56409 0.11945 1.00000
I7 I 0.33859 0.11945 0.56409 1.00000
I8 I 0.16141 0.43591 0.88055 1.00000
I9 I 0.31240 0.77812 0.94601 1.00000
I10 I 0.18760 0.05399 0.22188 1.00000
I11 I 0.68760 0.22188 0.05399 1.00000
I12 I 0.81240 0.94601 0.77812 1.00000
Br1 Br 0.25000 0.27700 0.72300 1.00000
Br2 Br 0.75000 0.72300 0.27700 1.00000
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