Sb3S3I
Alexandria ALEXAlex-ID: agm003548847 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3_11_spg148
SbSI Sb Sb2S3
2022-04-04 10:18:44.070916
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003548847).
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 agm003548847
data_agm003548847
_cell_length_a 8.49414
_cell_length_b 8.49414
_cell_length_c 9.19559
_cell_angle_alpha 62.49284
_cell_angle_beta 62.49284
_cell_angle_gamma 60.00000
_cell_volume 486.04768
_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
Sb1 Sb 0.25573 0.50728 0.31765 1.00000
Sb2 Sb 0.91933 0.25573 0.31765 1.00000
Sb3 Sb 0.50728 0.91933 0.31765 1.00000
Sb4 Sb 0.49272 0.08067 0.68235 1.00000
Sb5 Sb 0.08067 0.74427 0.68235 1.00000
Sb6 Sb 0.74427 0.49272 0.68235 1.00000
S1 S 0.44593 0.79740 0.63623 1.00000
S2 S 0.79740 0.12043 0.63623 1.00000
S3 S 0.12043 0.44593 0.63623 1.00000
S4 S 0.87957 0.55407 0.36377 1.00000
S5 S 0.20260 0.87957 0.36377 1.00000
S6 S 0.55407 0.20260 0.36377 1.00000
I1 I 0.32683 0.32683 0.01951 1.00000
I2 I 0.67317 0.67317 0.98049 1.00000
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