FeI2
Alexandria ALEXAlex-ID: agm073319740 · 空间群: P3_221 (#154)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2_505_spg12
FeI2
2025-01-31 11:26:05
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm073319740).
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 agm073319740
data_agm073319740
_cell_length_a 8.14632
_cell_length_b 7.39503
_cell_length_c 7.36127
_cell_angle_alpha 59.87907
_cell_angle_beta 89.52147
_cell_angle_gamma 90.71388
_cell_volume 383.49414
_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 0.11245 0.06828 0.93277 1.00000
Fe2 Fe 0.44389 0.93265 0.99898 1.00000
Fe3 Fe 0.77768 0.99865 0.06845 1.00000
I1 I 0.87011 0.29809 0.69422 1.00000
I2 I 0.19411 0.69560 0.00762 1.00000
I3 I 0.52899 0.00706 0.29805 1.00000
I4 I 0.02186 0.99181 0.30736 1.00000
I5 I 0.36322 0.30578 0.70022 1.00000
I6 I 0.68768 0.70209 0.99232 1.00000
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