Li3FeS3
Alexandria ALEXAlex-ID: agm005226384 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3_80_spg14
FeS Li2S FeS2
2023-05-11 09:12:51.623018
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005226384).
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 agm005226384
data_agm005226384
_cell_length_a 6.34266
_cell_length_b 6.62618
_cell_length_c 12.95725
_cell_angle_alpha 62.66084
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 483.73690
_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
Li1 Li 0.50137 0.96178 0.38449 1.00000
Li2 Li 0.99641 0.91417 0.39106 1.00000
Li3 Li 0.48709 0.46642 0.78709 1.00000
Li4 Li 0.98709 0.53358 0.71291 1.00000
Li5 Li 0.49641 0.08583 0.10894 1.00000
Li6 Li 0.00137 0.03822 0.11551 1.00000
Li7 Li 0.99863 0.96178 0.88449 1.00000
Li8 Li 0.50359 0.91417 0.89106 1.00000
Li9 Li 0.01291 0.46642 0.28709 1.00000
Li10 Li 0.51291 0.53358 0.21291 1.00000
Li11 Li 0.00359 0.08583 0.60894 1.00000
Li12 Li 0.49863 0.03822 0.61551 1.00000
Fe1 Fe 0.13597 0.49436 0.92708 1.00000
Fe2 Fe 0.63597 0.50564 0.57292 1.00000
Fe3 Fe 0.36403 0.49436 0.42708 1.00000
Fe4 Fe 0.86403 0.50564 0.07292 1.00000
S1 S 0.75282 0.19313 0.22796 1.00000
S2 S 0.78453 0.49410 0.90845 1.00000
S3 S 0.75885 0.82813 0.56287 1.00000
S4 S 0.25885 0.17187 0.93713 1.00000
S5 S 0.25282 0.80687 0.27204 1.00000
S6 S 0.28453 0.50590 0.59155 1.00000
S7 S 0.71547 0.49410 0.40845 1.00000
S8 S 0.74718 0.19313 0.72796 1.00000
S9 S 0.74115 0.82813 0.06287 1.00000
S10 S 0.24115 0.17187 0.43713 1.00000
S11 S 0.21547 0.50590 0.09155 1.00000
S12 S 0.24718 0.80687 0.77204 1.00000
