Sc3SiS2
Alexandria ALEXAlex-ID: agm034813745 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2914_spg15
Sc2SiS ScS
2025-04-15 09:37:45
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034813745).
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 agm034813745
data_agm034813745
_cell_length_a 12.44361
_cell_length_b 11.86512
_cell_length_c 6.51133
_cell_angle_alpha 79.43328
_cell_angle_beta 69.60978
_cell_angle_gamma 30.95694
_cell_volume 450.06156
_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
Sc1 Sc 0.66738 0.16481 0.83612 1.00000
Sc2 Sc 0.16481 0.66738 0.33169 1.00000
Sc3 Sc 0.58262 0.08519 0.41388 1.00000
Sc4 Sc 0.08519 0.58262 0.91831 1.00000
Sc5 Sc 0.49685 0.00315 0.00315 1.00000
Sc6 Sc 0.00315 0.49685 0.49685 1.00000
Sc7 Sc 0.91831 0.41388 0.08519 1.00000
Sc8 Sc 0.41388 0.91831 0.58262 1.00000
Sc9 Sc 0.33169 0.83612 0.16481 1.00000
Sc10 Sc 0.83612 0.33169 0.66738 1.00000
Sc11 Sc 0.75315 0.24685 0.24685 1.00000
Sc12 Sc 0.24685 0.75315 0.75315 1.00000
Si1 Si 0.91644 0.91644 0.08356 1.00000
Si2 Si 0.33356 0.33356 0.16644 1.00000
Si3 Si 0.16644 0.16644 0.33356 1.00000
Si4 Si 0.08356 0.08356 0.91644 1.00000
S1 S 0.99941 0.99941 0.50059 1.00000
S2 S 0.41729 0.41729 0.58271 1.00000
S3 S 0.83271 0.83271 0.66729 1.00000
S4 S 0.25059 0.25059 0.74941 1.00000
S5 S 0.74941 0.74941 0.25059 1.00000
S6 S 0.66729 0.66729 0.83271 1.00000
S7 S 0.58271 0.58271 0.41729 1.00000
S8 S 0.50059 0.50059 0.99941 1.00000
