Na3Y(ScS3)2
Alexandria ALEXAlex-ID: agm017665610 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_125_spg2
NaYS2 NaScS2
2024-10-27 04:42:10.888990
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017665610).
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 agm017665610
data_agm017665610
_cell_length_a 8.87150
_cell_length_b 8.87150
_cell_length_c 7.99958
_cell_angle_alpha 73.93309
_cell_angle_beta 73.93309
_cell_angle_gamma 25.03896
_cell_volume 255.53365
_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
Na1 Na 0.50000 0.50000 0.50000 1.00000
Na2 Na 0.83391 0.83391 0.83215 1.00000
Na3 Na 0.16609 0.16609 0.16785 1.00000
Y1 Y 0.50000 0.50000 0.00000 1.00000
Sc1 Sc 0.83086 0.83086 0.33682 1.00000
Sc2 Sc 0.16914 0.16914 0.66318 1.00000
S1 S 0.33547 0.33547 0.10890 1.00000
S2 S 0.67487 0.67487 0.43741 1.00000
S3 S 0.66453 0.66453 0.89110 1.00000
S4 S 0.01015 0.01015 0.75393 1.00000
S5 S 0.98985 0.98985 0.24607 1.00000
S6 S 0.32513 0.32513 0.56259 1.00000
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