Zr3(ScSi2)2
Alexandria ALEXAlex-ID: agm005678965 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_1306_spg14
Sc5Si3 Zr3Si2 ZrSi
2023-06-28 08:45:03.077209
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005678965).
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 agm005678965
data_agm005678965
_cell_length_a 6.96210
_cell_length_b 7.16942
_cell_length_c 7.19286
_cell_angle_alpha 89.99999
_cell_angle_beta 90.00000
_cell_angle_gamma 107.70987
_cell_volume 342.01139
_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
Zr1 Zr 0.00000 0.50000 0.50000 1.00000
Zr2 Zr 0.50000 0.50000 0.00000 1.00000
Zr3 Zr 0.74823 0.24895 0.81674 1.00000
Zr4 Zr 0.75177 0.75105 0.31674 1.00000
Zr5 Zr 0.25177 0.75105 0.18326 1.00000
Zr6 Zr 0.24823 0.24895 0.68326 1.00000
Sc1 Sc 0.57755 0.19481 0.32443 1.00000
Sc2 Sc 0.92245 0.80519 0.82443 1.00000
Sc3 Sc 0.42245 0.80519 0.67557 1.00000
Sc4 Sc 0.07755 0.19481 0.17557 1.00000
Si1 Si 0.86779 0.08135 0.52507 1.00000
Si2 Si 0.63221 0.91865 0.02507 1.00000
Si3 Si 0.13221 0.91865 0.47493 1.00000
Si4 Si 0.36779 0.08135 0.97493 1.00000
Si5 Si 0.87311 0.48513 0.12350 1.00000
Si6 Si 0.62689 0.51487 0.62350 1.00000
Si7 Si 0.12689 0.51487 0.87650 1.00000
Si8 Si 0.37311 0.48513 0.37650 1.00000
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