FeReO4
Alexandria ALEXAlex-ID: agm005758315 · 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
ABC4_119_spg15
Fe(ReO4)2 Re FeO
2023-08-05 04:34:00.125009
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005758315).
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 agm005758315
data_agm005758315
_cell_length_a 5.57715
_cell_length_b 5.06841
_cell_length_c 6.62598
_cell_angle_alpha 112.48529
_cell_angle_beta 90.41530
_cell_angle_gamma 89.99931
_cell_volume 173.05412
_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 0.74999 0.48868 0.00004 1.00000
Fe2 Fe 0.25001 0.51132 0.99996 1.00000
Re1 Re 0.00000 0.00000 0.50000 1.00000
Re2 Re 0.50000 0.50000 0.50000 1.00000
O1 O 0.00192 0.25338 0.80472 1.00000
O2 O 0.49804 0.44855 0.19527 1.00000
O3 O 0.99808 0.74662 0.19528 1.00000
O4 O 0.50196 0.55145 0.80473 1.00000
O5 O 0.75122 0.77589 0.55318 1.00000
O6 O 0.74880 0.22269 0.44680 1.00000
O7 O 0.24878 0.22411 0.44682 1.00000
O8 O 0.25120 0.77731 0.55320 1.00000
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