Sc2Si3Ir
Alexandria ALEXAlex-ID: agm037726584 · Space group: Fmmm (#69)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_1899_spg71
Sc3Si3Ir Sc5(Si5Ir2)2 ScSi
2025-04-14 08:07:57
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm037726584).
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 agm037726584
data_agm037726584
_cell_length_a 5.45242
_cell_length_b 5.45242
_cell_length_c 8.03194
_cell_angle_alpha 68.50311
_cell_angle_beta 111.49689
_cell_angle_gamma 94.56785
_cell_volume 206.30375
_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 0.74997 0.74997 0.50000 1.00000
Sc2 Sc 0.74846 0.74846 0.00000 1.00000
Sc3 Sc 0.25003 0.25003 0.50000 1.00000
Sc4 Sc 0.25154 0.25154 0.00000 1.00000
Si1 Si 0.16611 0.83389 0.83422 1.00000
Si2 Si 0.33189 0.66811 0.16586 1.00000
Si3 Si 0.83389 0.16611 0.16578 1.00000
Si4 Si 0.66811 0.33189 0.83414 1.00000
Si5 Si 0.83419 0.16581 0.66834 1.00000
Si6 Si 0.16581 0.83419 0.33166 1.00000
Ir1 Ir 0.33286 0.66714 0.66569 1.00000
Ir2 Ir 0.66714 0.33286 0.33431 1.00000
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