C3S8
Alexandria ALEXAlex-ID: agm005253040 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B8_45_spg2
CS14 C
2023-05-08 21:26:19.450333
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005253040).
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 agm005253040
data_agm005253040
_cell_length_a 5.11843
_cell_length_b 9.32315
_cell_length_c 12.65104
_cell_angle_alpha 99.32869
_cell_angle_beta 99.14313
_cell_angle_gamma 90.77578
_cell_volume 587.67468
_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
C1 C 0.68009 0.85478 0.78630 1.00000
C2 C 0.31991 0.14522 0.21370 1.00000
C3 C 0.64282 0.78982 0.67912 1.00000
C4 C 0.35718 0.21018 0.32088 1.00000
C5 C 0.36510 0.02687 0.68225 1.00000
C6 C 0.63490 0.97313 0.31775 1.00000
S1 S 0.20470 0.36564 0.37782 1.00000
S2 S 0.79530 0.63436 0.62218 1.00000
S3 S 0.38555 0.53791 0.32874 1.00000
S4 S 0.61445 0.46209 0.67126 1.00000
S5 S 0.16713 0.55377 0.17893 1.00000
S6 S 0.83287 0.44623 0.82107 1.00000
S7 S 0.29709 0.38434 0.07585 1.00000
S8 S 0.70291 0.61566 0.92415 1.00000
S9 S 0.11088 0.19961 0.10404 1.00000
S10 S 0.88912 0.80039 0.89596 1.00000
S11 S 0.51463 0.01500 0.81435 1.00000
S12 S 0.48537 0.98500 0.18565 1.00000
S13 S 0.43443 0.87790 0.58967 1.00000
S14 S 0.56557 0.12210 0.41033 1.00000
S15 S 0.17695 0.15995 0.64960 1.00000
S16 S 0.82305 0.84005 0.35040 1.00000
