KFe(SO4)2
Alexandria ALEXAlex-ID: agm005233290 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_0_spg164
KFe(SO4)2
2024-10-09 13:13:41
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005233290).
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 agm005233290
data_agm005233290
_cell_length_a 4.92545
_cell_length_b 4.92629
_cell_length_c 8.03971
_cell_angle_alpha 86.54335
_cell_angle_beta 86.55370
_cell_angle_gamma 63.91907
_cell_volume 174.77168
_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 1.00000 1.00000 0.50000 1.00000
Fe1 Fe 1.00000 0.00000 0.00000 1.00000
S1 S 0.63523 0.63538 0.20229 1.00000
S2 S 0.36477 0.36462 0.79771 1.00000
O1 O 0.23582 0.69980 0.82073 1.00000
O2 O 0.29959 0.76698 0.18000 1.00000
O3 O 0.76418 0.30020 0.17926 1.00000
O4 O 0.70041 0.23302 0.82000 1.00000
O5 O 0.23285 0.23332 0.93227 1.00000
O6 O 0.76715 0.76668 0.06773 1.00000
O7 O 0.30869 0.31042 0.62998 1.00000
O8 O 0.69131 0.68958 0.37002 1.00000
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