Fe4Se5
Alexandria ALEXAlex-ID: agm005502913 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
A4B5_4_spg139
FeSe FeSe2
2023-03-19 13:07:30.490412
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005502913).
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 agm005502913
data_agm005502913
_cell_length_a 7.04182
_cell_length_b 7.04182
_cell_length_c 7.04182
_cell_angle_alpha 93.28638
_cell_angle_beta 93.28638
_cell_angle_gamma 152.29419
_cell_volume 157.62510
_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 0.63506 0.00000 0.63506 1.00000
Fe2 Fe 0.36494 0.00000 0.36494 1.00000
Fe3 Fe 0.00000 0.36494 0.36494 1.00000
Fe4 Fe 0.00000 0.63506 0.63506 1.00000
Se1 Se 0.00000 0.00000 0.00000 1.00000
Se2 Se 0.67470 0.32530 0.00000 1.00000
Se3 Se 0.32530 0.67470 0.00000 1.00000
Se4 Se 0.32530 0.32530 0.65060 1.00000
Se5 Se 0.67470 0.67470 0.34940 1.00000
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