Sc4Al12Au
Alexandria ALEXAlex-ID: agm006017828 · Space group: Im-3m (#229)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C12_32_spg229
Sc2Al5Au3 ScAl3 Al2Au
2023-08-07 15:44:53.024918
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006017828).
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 agm006017828
data_agm006017828
_cell_length_a 7.33030
_cell_length_b 7.33030
_cell_length_c 7.33030
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 303.20996
_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
Sc1 Sc 0.00000 0.00000 0.50000 1.00000
Sc2 Sc 0.50000 0.00000 0.00000 1.00000
Sc3 Sc 0.50000 0.50000 0.50000 1.00000
Sc4 Sc 0.00000 0.50000 0.00000 1.00000
Al1 Al 1.00000 0.29904 0.29904 1.00000
Al2 Al 0.00000 0.70096 0.70096 1.00000
Al3 Al 0.70096 0.70096 0.00000 1.00000
Al4 Al 0.29904 0.29904 1.00000 1.00000
Al5 Al 0.29904 0.00000 0.29904 1.00000
Al6 Al 0.70096 1.00000 0.70096 1.00000
Al7 Al 0.50000 0.25000 0.75000 1.00000
Al8 Al 0.50000 0.75000 0.25000 1.00000
Al9 Al 0.75000 0.25000 0.50000 1.00000
Al10 Al 0.25000 0.75000 0.50000 1.00000
Al11 Al 0.75000 0.50000 0.25000 1.00000
Al12 Al 0.25000 0.50000 0.75000 1.00000
Au1 Au 0.00000 0.00000 0.00000 1.00000
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