Sb2S2I
Alexandria ALEXAlex-ID: agm005962445 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2_2963_spg12
SbSI Sb Sb2S3
2023-08-04 11:52:17.005127
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005962445).
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 agm005962445
data_agm005962445
_cell_length_a 4.00854
_cell_length_b 10.49682
_cell_length_c 8.76710
_cell_angle_alpha 56.14940
_cell_angle_beta 89.93257
_cell_angle_gamma 78.98324
_cell_volume 298.19871
_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 0.15261 0.69487 0.95120 1.00000
Sb2 Sb 0.78596 0.43019 0.41778 1.00000
Sb3 Sb 0.84739 0.30513 0.04880 1.00000
Sb4 Sb 0.21404 0.56981 0.58222 1.00000
S1 S 0.31137 0.37529 0.23385 1.00000
S2 S 0.64368 0.71231 0.14590 1.00000
S3 S 0.68863 0.62471 0.76615 1.00000
S4 S 0.35632 0.28769 0.85410 1.00000
I1 I 0.01994 0.95905 0.28902 1.00000
I2 I 0.98006 0.04095 0.71098 1.00000
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