Y2Sc4S9
Alexandria ALEXAlex-ID: agm005641433 · Space group: P-3c1 (#165)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B4C9_141_spg2
Sc2S3 Y2S3
2023-06-17 00:42:45.755262
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005641433).
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 agm005641433
data_agm005641433
_cell_length_a 6.62155
_cell_length_b 6.62123
_cell_length_c 17.94355
_cell_angle_alpha 89.99941
_cell_angle_beta 90.00247
_cell_angle_gamma 59.99917
_cell_volume 681.29337
_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
Y1 Y 0.99971 0.00005 0.35149 1.00000
Y2 Y 0.99974 0.99994 0.14848 1.00000
Y3 Y 0.00029 0.99995 0.64851 1.00000
Y4 Y 0.00026 0.00006 0.85152 1.00000
Sc1 Sc 0.33339 0.33336 0.98858 1.00000
Sc2 Sc 0.33327 0.33335 0.48859 1.00000
Sc3 Sc 0.66661 0.66664 0.01142 1.00000
Sc4 Sc 0.33300 0.33333 0.18069 1.00000
Sc5 Sc 0.66673 0.66665 0.51141 1.00000
Sc6 Sc 0.66635 0.66667 0.31931 1.00000
Sc7 Sc 0.33365 0.33333 0.68069 1.00000
Sc8 Sc 0.66700 0.66667 0.81931 1.00000
S1 S 0.00030 0.31788 0.75001 1.00000
S2 S 0.31813 0.68212 0.75002 1.00000
S3 S 0.68244 0.00000 0.75001 1.00000
S4 S 0.99970 0.68212 0.24999 1.00000
S5 S 0.68187 0.31788 0.24998 1.00000
S6 S 0.31756 1.00000 0.24999 1.00000
S7 S 0.64551 0.97638 0.41697 1.00000
S8 S 0.97622 0.37791 0.41699 1.00000
S9 S 0.37770 0.64592 0.41704 1.00000
S10 S 0.62183 0.02362 0.08304 1.00000
S11 S 0.35414 0.62208 0.08300 1.00000
S12 S 0.02364 0.35402 0.08293 1.00000
S13 S 0.35449 0.02362 0.58303 1.00000
S14 S 0.02378 0.62209 0.58301 1.00000
S15 S 0.62230 0.35408 0.58296 1.00000
S16 S 0.37817 0.97638 0.91696 1.00000
S17 S 0.64586 0.37792 0.91700 1.00000
S18 S 0.97636 0.64598 0.91707 1.00000
