FeSO7
Alexandria ALEXAlex-ID: agm005257237 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC7_74_spg11
Fe2(SO4)3 Fe2O3 SO12
2023-05-07 21:38:17.384413
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005257237).
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 agm005257237
data_agm005257237
_cell_length_a 6.98933
_cell_length_b 6.46777
_cell_length_c 6.88622
_cell_angle_alpha 66.26216
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 284.95772
_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 0.50000 0.00000 0.00000 1.00000
Fe2 Fe 0.00000 0.00000 0.00000 1.00000
S1 S 0.25000 0.73750 0.39353 1.00000
S2 S 0.75000 0.26250 0.60647 1.00000
O1 O 0.42700 0.88777 0.29106 1.00000
O2 O 0.92700 0.11223 0.70894 1.00000
O3 O 0.57300 0.11223 0.70894 1.00000
O4 O 0.07300 0.88777 0.29106 1.00000
O5 O 0.25000 0.54076 0.34452 1.00000
O6 O 0.75000 0.45924 0.65548 1.00000
O7 O 0.25000 0.70319 0.61407 1.00000
O8 O 0.75000 0.29681 0.38593 1.00000
O9 O 0.75000 0.98578 0.08061 1.00000
O10 O 0.25000 0.01422 0.91939 1.00000
O11 O 0.46143 0.40773 0.02486 1.00000
O12 O 0.96143 0.59227 0.97514 1.00000
O13 O 0.53857 0.59227 0.97514 1.00000
O14 O 0.03857 0.40773 0.02486 1.00000
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