FeCSO7
Alexandria ALEXAlex-ID: agm005528958 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD7_43_spg11
Fe2(SO4)3 Fe2O3 SO12 CO2
2023-08-19 17:38:34
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005528958).
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}
}
3D Crystal Structure Rendering
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm005528958
data_agm005528958
_cell_length_a 6.45698
_cell_length_b 5.27592
_cell_length_c 8.36732
_cell_angle_alpha 84.92836
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 283.92921
_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
C1 C 0.25000 0.27718 0.95553 1.00000
C2 C 0.75000 0.72282 0.04447 1.00000
S1 S 0.75000 0.26163 0.57343 1.00000
S2 S 0.25000 0.73837 0.42657 1.00000
Fe1 Fe 0.25000 0.20948 0.67281 1.00000
Fe2 Fe 0.75000 0.79052 0.32719 1.00000
O1 O 0.75000 0.68471 0.89891 1.00000
O2 O 0.25000 0.05216 0.90387 1.00000
O3 O 0.25000 0.46265 0.84204 1.00000
O4 O 0.93413 0.20064 0.67367 1.00000
O5 O 0.56587 0.20064 0.67367 1.00000
O6 O 0.25000 0.88478 0.57031 1.00000
O7 O 0.75000 0.53853 0.51734 1.00000
O8 O 0.25000 0.46147 0.48266 1.00000
O9 O 0.75000 0.11522 0.42969 1.00000
O10 O 0.43413 0.79936 0.32633 1.00000
O11 O 0.06587 0.79936 0.32633 1.00000
O12 O 0.75000 0.53735 0.15796 1.00000
O13 O 0.75000 0.94784 0.09613 1.00000
O14 O 0.25000 0.31529 0.10109 1.00000
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