As3(SCl2)2
Alexandria ALEXAlex-ID: agm005666748 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_1335_spg15
As2S3 AsS AsCl3
2023-07-03 16:10:49.494912
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005666748).
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 agm005666748
data_agm005666748
_cell_length_a 10.54752
_cell_length_b 10.54752
_cell_length_c 6.55686
_cell_angle_alpha 71.90602
_cell_angle_beta 71.90602
_cell_angle_gamma 90.99753
_cell_volume 653.83511
_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
As1 As 0.28717 0.20986 0.90288 1.00000
As2 As 0.79014 0.71283 0.59712 1.00000
As3 As 0.71283 0.79014 0.09712 1.00000
As4 As 0.20986 0.28717 0.40288 1.00000
As5 As 0.34316 0.65684 0.25000 1.00000
As6 As 0.65684 0.34316 0.75000 1.00000
S1 S 0.38259 0.33399 0.52098 1.00000
S2 S 0.66601 0.61741 0.97902 1.00000
S3 S 0.61741 0.66601 0.47902 1.00000
S4 S 0.33399 0.38259 0.02098 1.00000
Cl1 Cl 0.21775 0.06807 0.44517 1.00000
Cl2 Cl 0.93193 0.78225 0.05483 1.00000
Cl3 Cl 0.78225 0.93193 0.55483 1.00000
Cl4 Cl 0.06807 0.21775 0.94517 1.00000
Cl5 Cl 0.67358 0.17270 0.03294 1.00000
Cl6 Cl 0.82730 0.32642 0.46706 1.00000
Cl7 Cl 0.32642 0.82730 0.96706 1.00000
Cl8 Cl 0.17270 0.67358 0.53294 1.00000
Get direct link