K7(FeS2)4
Alexandria ALEXAlex-ID: agm008596402 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A4B7C8_3_spg15
K3(FeS)8 K3FeS3 K9Fe2S7
2024-09-30 11:31:20.328186
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008596402).
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 agm008596402
data_agm008596402
_cell_length_a 9.76043
_cell_length_b 9.76043
_cell_length_c 15.70852
_cell_angle_alpha 64.63059
_cell_angle_beta 64.63059
_cell_angle_gamma 48.19137
_cell_volume 984.95126
_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 0.23796 0.76204 0.25000 1.00000
K2 K 0.76204 0.23796 0.75000 1.00000
K3 K 0.23616 0.74857 0.49008 1.00000
K4 K 0.25143 0.76384 0.00992 1.00000
K5 K 0.76384 0.25143 0.50992 1.00000
K6 K 0.74857 0.23616 0.99008 1.00000
K7 K 0.01710 0.50788 0.11102 1.00000
K8 K 0.49212 0.98290 0.38898 1.00000
K9 K 0.98290 0.49212 0.88898 1.00000
K10 K 0.50788 0.01710 0.61102 1.00000
K11 K 0.02314 0.49424 0.36227 1.00000
K12 K 0.50576 0.97686 0.13773 1.00000
K13 K 0.97686 0.50576 0.63773 1.00000
K14 K 0.49424 0.02314 0.86227 1.00000
Fe1 Fe 0.68291 0.43540 0.16071 1.00000
Fe2 Fe 0.56460 0.31709 0.33929 1.00000
Fe3 Fe 0.31709 0.56460 0.83929 1.00000
Fe4 Fe 0.43540 0.68291 0.66071 1.00000
Fe5 Fe 0.91287 0.20379 0.27814 1.00000
Fe6 Fe 0.79621 0.08713 0.22186 1.00000
Fe7 Fe 0.08713 0.79621 0.72186 1.00000
Fe8 Fe 0.20379 0.91287 0.77814 1.00000
S1 S 0.65780 0.50595 0.29026 1.00000
S2 S 0.49405 0.34220 0.20974 1.00000
S3 S 0.34220 0.49405 0.70974 1.00000
S4 S 0.50595 0.65780 0.79026 1.00000
S5 S 0.98476 0.18186 0.12279 1.00000
S6 S 0.81814 0.01524 0.37721 1.00000
S7 S 0.01524 0.81814 0.87721 1.00000
S8 S 0.18186 0.98476 0.62279 1.00000
S9 S 0.68237 0.60120 0.54209 1.00000
S10 S 0.39880 0.31763 0.95791 1.00000
S11 S 0.31763 0.39880 0.45791 1.00000
S12 S 0.60120 0.68237 0.04209 1.00000
S13 S 0.88138 0.84590 0.18198 1.00000
S14 S 0.15410 0.11862 0.31802 1.00000
S15 S 0.11862 0.15410 0.81802 1.00000
S16 S 0.84590 0.88138 0.68198 1.00000
