YScAg
Alexandria ALEXAlex-ID: agm005644756 · Space group: Amm2 (#38)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_7266_spg189
Sc YAg
2023-06-18 11:32:10.671615
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005644756).
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 agm005644756
data_agm005644756
_cell_length_a 8.76774
_cell_length_b 8.89986
_cell_length_c 8.89986
_cell_angle_alpha 50.24203
_cell_angle_beta 60.48986
_cell_angle_gamma 60.48986
_cell_volume 447.95574
_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 0.14899 0.04489 0.54489 1.00000
Y2 Y 0.73877 0.95511 0.45511 1.00000
Y3 Y 0.36279 0.74983 0.24983 1.00000
Y4 Y 0.36244 0.25017 0.75017 1.00000
Y5 Y 0.73851 0.45526 0.95526 1.00000
Y6 Y 0.14902 0.54474 0.04474 1.00000
Sc1 Sc 0.02755 1.00000 1.00000 1.00000
Sc2 Sc 0.02755 0.50000 0.50000 1.00000
Sc3 Sc 0.74745 0.37556 0.37586 1.00000
Sc4 Sc 0.49887 0.62444 0.62414 1.00000
Sc5 Sc 0.49887 0.12414 0.12444 1.00000
Sc6 Sc 0.74745 0.87586 0.87556 1.00000
Ag1 Ag 0.77160 0.25005 0.75005 1.00000
Ag2 Ag 0.77171 0.74995 0.24995 1.00000
Ag3 Ag 0.07422 0.16733 0.16824 1.00000
Ag4 Ag 0.40979 0.83267 0.83176 1.00000
Ag5 Ag 0.40979 0.33176 0.33267 1.00000
Ag6 Ag 0.07422 0.66824 0.66733 1.00000
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