Si3As3S10
Alexandria ALEXAlex-ID: agm008468280 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B3C10_53_spg1
As2S3 AsS SiS2
2024-05-15 16:29:21.534017
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008468280).
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 agm008468280
data_agm008468280
_cell_length_a 6.86740
_cell_length_b 7.25745
_cell_length_c 12.11534
_cell_angle_alpha 84.22182
_cell_angle_beta 70.65886
_cell_angle_gamma 60.17119
_cell_volume 492.74914
_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
Si1 Si 0.79756 0.65707 0.05489 1.00000
Si2 Si 0.39800 0.52681 0.00043 1.00000
Si3 Si 0.56486 0.02054 0.96065 1.00000
As1 As 0.47272 0.20594 0.56424 1.00000
As2 As 0.68468 0.81155 0.56064 1.00000
As3 As 0.16943 0.00486 0.53779 1.00000
S1 S 0.55730 0.52689 0.12810 1.00000
S2 S 0.10799 0.46773 0.11074 1.00000
S3 S 0.62486 0.26487 0.86615 1.00000
S4 S 0.84053 0.70960 0.87318 1.00000
S5 S 0.52750 0.72407 0.44645 1.00000
S6 S 0.23962 0.26497 0.45022 1.00000
S7 S 0.86460 0.99705 0.44853 1.00000
S8 S 0.21816 0.05427 0.98267 1.00000
S9 S 0.30604 0.78524 0.88851 1.00000
S10 S 0.62621 0.97849 0.12680 1.00000
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