K4FeS8
Alexandria ALEXAlex-ID: agm097844556 · Space group: Pm (#6)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C8_1419_spg6
K2S3 FeS2
2025-06-19 13:24:27
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097844556).
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 agm097844556
data_agm097844556
_cell_length_a 4.46649
_cell_length_b 9.50860
_cell_length_c 9.75187
_cell_angle_alpha 115.98687
_cell_angle_beta 90.11394
_cell_angle_gamma 89.91965
_cell_volume 372.28723
_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 0.99866 0.01546 0.76014 1.00000
K2 K 0.00078 0.92586 0.32826 1.00000
K3 K 0.00019 0.47477 0.00874 1.00000
K4 K 0.99953 0.50535 0.51400 1.00000
Fe1 Fe 0.49990 0.03717 0.08379 1.00000
S1 S 0.50082 0.17030 0.52346 1.00000
S2 S 0.49958 0.21552 0.00975 1.00000
S3 S 0.50083 0.67807 0.29148 1.00000
S4 S 0.49977 0.82450 0.86526 1.00000
S5 S 0.50021 0.21819 0.32587 1.00000
S6 S 0.50085 0.38679 0.70206 1.00000
S7 S 0.50003 0.78579 0.06175 1.00000
S8 S 0.49885 0.76222 0.52543 1.00000
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