Fe2AsSO9
Alexandria ALEXAlex-ID: agm005233040 · Space group: C2 (#5)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D9_37_spg5
FeAsO4 Fe2(SO4)3 Fe2O3 SO12
2023-05-06 15:01:00.305281
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005233040).
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 agm005233040
data_agm005233040
_cell_length_a 5.18852
_cell_length_b 5.19978
_cell_length_c 7.65857
_cell_angle_alpha 106.15861
_cell_angle_beta 106.37098
_cell_angle_gamma 86.90860
_cell_volume 190.34561
_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 0.06509 0.52233 0.54640 1.00000
Fe2 Fe 0.47601 0.93035 0.95428 1.00000
As1 As 0.11718 0.88134 0.25009 1.00000
S1 S 0.86860 0.12821 0.75021 1.00000
O1 O 0.39990 0.88769 0.17600 1.00000
O2 O 0.64388 0.16432 0.84074 1.00000
O3 O 0.84600 0.84786 0.05722 1.00000
O4 O 0.13491 0.15964 0.89287 1.00000
O5 O 0.11688 0.60137 0.32816 1.00000
O6 O 0.83100 0.35307 0.65978 1.00000
O7 O 0.13916 0.15299 0.43960 1.00000
O8 O 0.83683 0.86309 0.60759 1.00000
O9 O 0.35056 0.64375 0.75107 1.00000
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