KFeS2
Alexandria ALEXAlex-ID: agm002181771 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_470_spg15
KFe2S3 K3FeS3 FeS2
2018-06-01 11:43:26
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002181771).
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
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# CIF generated by HEAS from Alexandria entry agm002181771
data_agm002181771
_cell_length_a 5.15532
_cell_length_b 7.59708
_cell_length_c 6.65931
_cell_angle_alpha 121.87505
_cell_angle_beta 78.60931
_cell_angle_gamma 120.61203
_cell_volume 189.70511
_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
S1 S 0.30080 0.70625 0.91888 1.00000
S2 S 0.69920 0.29375 0.08112 1.00000
S3 S 0.98481 0.08027 0.29403 1.00000
S4 S 0.01519 0.91973 0.70597 1.00000
K1 K 0.60687 0.35780 0.64284 1.00000
K2 K 0.39313 0.64220 0.35716 1.00000
Fe1 Fe 0.24976 0.99971 0.00014 1.00000
Fe2 Fe 0.75024 0.00029 0.99986 1.00000
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