KFeS2O9
Alexandria ALEXAlex-ID: agm005227666 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D9_41_spg11
Fe2(SO4)3 KFe(SO4)2 SO12 KO12
2023-05-11 02:01:03.006546
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005227666).
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 agm005227666
data_agm005227666
_cell_length_a 5.22613
_cell_length_b 8.34805
_cell_length_c 8.93905
_cell_angle_alpha 88.60880
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 389.87751
_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
K1 K 0.75000 0.53231 0.77601 1.00000
K2 K 0.25000 0.46769 0.22399 1.00000
Fe1 Fe 0.75000 0.00069 0.76009 1.00000
Fe2 Fe 0.25000 0.99931 0.23991 1.00000
S1 S 0.75000 0.74269 0.35075 1.00000
S2 S 0.25000 0.25731 0.64925 1.00000
S3 S 0.75000 0.19395 0.09263 1.00000
S4 S 0.25000 0.80605 0.90737 1.00000
O1 O 0.75000 0.77714 0.52971 1.00000
O2 O 0.25000 0.22286 0.47029 1.00000
O3 O 0.75000 0.56903 0.35482 1.00000
O4 O 0.25000 0.43097 0.64518 1.00000
O5 O 0.98335 0.81238 0.28547 1.00000
O6 O 0.48335 0.18762 0.71453 1.00000
O7 O 0.01665 0.18762 0.71453 1.00000
O8 O 0.51665 0.81238 0.28547 1.00000
O9 O 0.75000 0.07313 0.97400 1.00000
O10 O 0.25000 0.92687 0.02600 1.00000
O11 O 0.75000 0.35913 0.03520 1.00000
O12 O 0.25000 0.64087 0.96480 1.00000
O13 O 0.98200 0.16796 0.18956 1.00000
O14 O 0.48200 0.83204 0.81044 1.00000
O15 O 0.01800 0.83204 0.81044 1.00000
O16 O 0.51800 0.16796 0.18956 1.00000
O17 O 0.75000 0.94859 0.55171 1.00000
O18 O 0.25000 0.05141 0.44829 1.00000
