FeS4
Alexandria ALEXAlex-ID: agm010152154 · Space group: Fdd2 (#43)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4_304_spg74
FeS11 FeS2
2024-03-08 05:53:07.862672
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010152154).
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 agm010152154
data_agm010152154
_cell_length_a 7.33309
_cell_length_b 6.57262
_cell_length_c 5.55724
_cell_angle_alpha 73.85930
_cell_angle_beta 59.42519
_cell_angle_gamma 46.71551
_cell_volume 166.79808
_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
Fe1 Fe 0.24065 0.75935 0.75935 1.00000
Fe2 Fe 0.49065 0.00935 0.00935 1.00000
S1 S 0.60999 0.99448 0.56075 1.00000
S2 S 0.83478 0.56075 0.99448 1.00000
S3 S 0.75113 0.11922 0.91243 1.00000
S4 S 0.21722 0.91243 0.11922 1.00000
S5 S 0.33757 0.03278 0.49887 1.00000
S6 S 0.13078 0.49887 0.03278 1.00000
S7 S 0.25552 0.64001 0.41522 1.00000
S8 S 0.68925 0.41522 0.64001 1.00000
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