K2FeS15
Alexandria ALEXAlex-ID: agm018994295 · Space group: Cc (#9)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C15_11_spg9
KS5 KS12 FeS2
2025-03-08 23:41:57.500515
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm018994295).
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 agm018994295
data_agm018994295
_cell_length_a 9.27995
_cell_length_b 9.27995
_cell_length_c 13.61118
_cell_angle_alpha 102.45392
_cell_angle_beta 102.45887
_cell_angle_gamma 88.15300
_cell_volume 1117.49994
_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 0.26129 0.11390 0.13571 1.00000
K2 K 0.11380 0.26123 0.63574 1.00000
K3 K 0.94106 0.76139 0.38002 1.00000
K4 K 0.76141 0.94105 0.88000 1.00000
Fe1 Fe 0.84594 0.16414 0.26923 1.00000
Fe2 Fe 0.16416 0.84596 0.76928 1.00000
S1 S 0.61024 0.46322 0.21588 1.00000
S2 S 0.46322 0.61021 0.71592 1.00000
S3 S 0.65451 0.44498 0.06942 1.00000
S4 S 0.44500 0.65451 0.56947 1.00000
S5 S 0.57588 0.85801 0.34660 1.00000
S6 S 0.85799 0.57593 0.84666 1.00000
S7 S 0.62231 0.07186 0.43270 1.00000
S8 S 0.07189 0.62232 0.93274 1.00000
S9 S 0.83525 0.11132 0.42863 1.00000
S10 S 0.11130 0.83523 0.92867 1.00000
S11 S 0.61654 0.25032 0.23691 1.00000
S12 S 0.25031 0.61654 0.73696 1.00000
S13 S 0.87539 0.39498 0.08859 1.00000
S14 S 0.39500 0.87539 0.58864 1.00000
S15 S 0.89200 0.18134 0.10538 1.00000
S16 S 0.18136 0.89198 0.60541 1.00000
S17 S 0.76816 0.92090 0.18208 1.00000
S18 S 0.92087 0.76820 0.68210 1.00000
S19 S 0.55875 0.88013 0.19535 1.00000
S20 S 0.88010 0.55883 0.69540 1.00000
S21 S 0.92403 0.39848 0.33907 1.00000
S22 S 0.39850 0.92400 0.83911 1.00000
S23 S 0.24164 0.11784 0.40868 1.00000
S24 S 0.11788 0.24172 0.90863 1.00000
S25 S 0.11808 0.44269 0.44546 1.00000
S26 S 0.44273 0.11811 0.94544 1.00000
S27 S 0.07201 0.02784 0.28963 1.00000
S28 S 0.02785 0.07198 0.78966 1.00000
S29 S 0.29066 0.32503 0.38945 1.00000
S30 S 0.32508 0.29064 0.88936 1.00000
