Y3ScS20
Alexandria ALEXAlex-ID: agm008243045 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C20_16_spg1
YS2 ScS9 YS8
2025-02-01 21:55:48
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008243045).
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 agm008243045
data_agm008243045
_cell_length_a 3.98167
_cell_length_b 7.91776
_cell_length_c 20.59123
_cell_angle_alpha 90.57765
_cell_angle_beta 98.02246
_cell_angle_gamma 78.57074
_cell_volume 629.95430
_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 0.94923 0.31771 0.47292 1.00000
Y2 Y 0.11038 0.66269 0.29471 1.00000
Y3 Y 0.07942 0.66513 0.71056 1.00000
Sc1 Sc 0.47743 0.35882 0.95749 1.00000
S1 S 0.07741 0.22624 0.02738 1.00000
S2 S 0.55920 0.17619 0.54749 1.00000
S3 S 0.50274 0.79489 0.21762 1.00000
S4 S 0.47238 0.89484 0.68267 1.00000
S5 S 0.04980 0.14504 0.93114 1.00000
S6 S 0.52075 0.09084 0.44935 1.00000
S7 S 0.53265 0.89358 0.31371 1.00000
S8 S 0.57206 0.81200 0.78168 1.00000
S9 S 0.82128 0.26446 0.24994 1.00000
S10 S 0.72217 0.29331 0.77972 1.00000
S11 S 0.80563 0.71298 0.01861 1.00000
S12 S 0.25354 0.72049 0.52189 1.00000
S13 S 0.51373 0.58318 0.06080 1.00000
S14 S 0.96547 0.59710 0.56973 1.00000
S15 S 0.10485 0.38189 0.20093 1.00000
S16 S 0.66257 0.40332 0.68778 1.00000
S17 S 0.85945 0.59669 0.92954 1.00000
S18 S 0.32548 0.57341 0.43837 1.00000
S19 S 0.73493 0.41391 0.33313 1.00000
S20 S 0.32746 0.42128 0.82284 1.00000
