In3FeS6
Alexandria ALEXAlex-ID: agm071290742 · Space group: P4_332 (#212)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_2645_spg212
In2S3 FeS FeS2
2024-08-07 08:14:35.783100
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071290742).
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 agm071290742
data_agm071290742
_cell_length_a 10.71606
_cell_length_b 10.71606
_cell_length_c 10.71606
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1230.56757
_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
In1 In 0.12500 0.66894 0.58106 1.00000
In2 In 0.37500 0.33106 0.08106 1.00000
In3 In 0.87500 0.16894 0.91894 1.00000
In4 In 0.62500 0.83106 0.41894 1.00000
In5 In 0.58106 0.12500 0.66894 1.00000
In6 In 0.08106 0.37500 0.33106 1.00000
In7 In 0.91894 0.87500 0.16894 1.00000
In8 In 0.41894 0.62500 0.83106 1.00000
In9 In 0.66894 0.58106 0.12500 1.00000
In10 In 0.33106 0.08106 0.37500 1.00000
In11 In 0.16894 0.91894 0.87500 1.00000
In12 In 0.83106 0.41894 0.62500 1.00000
Fe1 Fe 0.12500 0.12500 0.12500 1.00000
Fe2 Fe 0.37500 0.87500 0.62500 1.00000
Fe3 Fe 0.87500 0.62500 0.37500 1.00000
Fe4 Fe 0.62500 0.37500 0.87500 1.00000
S1 S 0.60867 0.36350 0.65656 1.00000
S2 S 0.89133 0.63650 0.15656 1.00000
S3 S 0.39133 0.86350 0.84344 1.00000
S4 S 0.10867 0.13650 0.34344 1.00000
S5 S 0.65656 0.60867 0.36350 1.00000
S6 S 0.15656 0.89133 0.63650 1.00000
S7 S 0.84344 0.39133 0.86350 1.00000
S8 S 0.34344 0.10867 0.13650 1.00000
S9 S 0.36350 0.65656 0.60867 1.00000
S10 S 0.63650 0.15656 0.89133 1.00000
S11 S 0.86350 0.84344 0.39133 1.00000
S12 S 0.13650 0.34344 0.10867 1.00000
S13 S 0.61350 0.35867 0.09344 1.00000
S14 S 0.88650 0.64133 0.59344 1.00000
S15 S 0.11350 0.14133 0.90656 1.00000
S16 S 0.38650 0.85867 0.40656 1.00000
S17 S 0.85867 0.40656 0.38650 1.00000
S18 S 0.14133 0.90656 0.11350 1.00000
S19 S 0.64133 0.59344 0.88650 1.00000
S20 S 0.35867 0.09344 0.61350 1.00000
S21 S 0.90656 0.11350 0.14133 1.00000
S22 S 0.40656 0.38650 0.85867 1.00000
S23 S 0.09344 0.61350 0.35867 1.00000
S24 S 0.59344 0.88650 0.64133 1.00000
