Sb3SI7
Alexandria ALEXAlex-ID: agm005990271 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C7_23_spg8
SbSI SbI3
2023-08-12 22:06:28.355508
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005990271).
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 agm005990271
data_agm005990271
_cell_length_a 8.53099
_cell_length_b 8.53411
_cell_length_c 8.78414
_cell_angle_alpha 76.45134
_cell_angle_beta 60.94885
_cell_angle_gamma 60.01208
_cell_volume 484.19192
_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 0.05518 0.27069 0.61896 1.00000
Sb2 Sb 0.58330 0.74327 0.61717 1.00000
Sb3 Sb 0.05626 0.74327 0.61717 1.00000
S1 S 0.81238 0.58760 0.78763 1.00000
I1 I 0.35756 0.91615 0.36873 1.00000
I2 I 0.28488 0.58569 0.84455 1.00000
I3 I 0.85465 0.91644 0.37427 1.00000
I4 I 0.28296 0.09178 0.84625 1.00000
I5 I 0.77901 0.09178 0.84625 1.00000
I6 I 0.35430 0.41793 0.37391 1.00000
I7 I 0.85385 0.41793 0.37391 1.00000
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