Sc(TiSi)4
Alexandria ALEXAlex-ID: agm014286734 · Space group: P2_12_12_1 (#19)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C4_987_spg19
Sc2Ti3Si4 Ti5Si4
2024-12-20 13:39:06
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm014286734).
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 agm014286734
data_agm014286734
_cell_length_a 6.59655
_cell_length_b 6.73253
_cell_length_c 12.83580
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 570.05651
_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 0.24903 0.67351 0.15751 1.00000
Sc2 Sc 0.74903 0.82649 0.84249 1.00000
Sc3 Sc 0.25097 0.32649 0.65751 1.00000
Sc4 Sc 0.75097 0.17351 0.34249 1.00000
Ti1 Ti 0.91492 0.67079 0.62276 1.00000
Ti2 Ti 0.41492 0.82921 0.37724 1.00000
Ti3 Ti 0.58508 0.32921 0.12276 1.00000
Ti4 Ti 0.08508 0.17079 0.87724 1.00000
Ti5 Ti 0.58837 0.32370 0.87574 1.00000
Ti6 Ti 0.08837 0.17630 0.12426 1.00000
Ti7 Ti 0.91163 0.67630 0.37574 1.00000
Ti8 Ti 0.41163 0.82370 0.62426 1.00000
Ti9 Ti 0.08920 0.99516 0.50006 1.00000
Ti10 Ti 0.58920 0.50484 0.49994 1.00000
Ti11 Ti 0.41080 0.00484 0.00006 1.00000
Ti12 Ti 0.91080 0.49516 0.99994 1.00000
Ti13 Ti 0.25671 0.32078 0.34910 1.00000
Ti14 Ti 0.75671 0.17922 0.65090 1.00000
Ti15 Ti 0.24329 0.67922 0.84910 1.00000
Ti16 Ti 0.74329 0.82078 0.15090 1.00000
Si1 Si 0.07942 0.96416 0.71003 1.00000
Si2 Si 0.57942 0.53584 0.28997 1.00000
Si3 Si 0.42058 0.03584 0.21003 1.00000
Si4 Si 0.92058 0.46416 0.78997 1.00000
Si5 Si 0.41435 0.03178 0.79015 1.00000
Si6 Si 0.91435 0.46822 0.20985 1.00000
Si7 Si 0.08565 0.96822 0.29015 1.00000
Si8 Si 0.58565 0.53178 0.70985 1.00000
Si9 Si 0.95526 0.36040 0.49925 1.00000
Si10 Si 0.45526 0.13960 0.50075 1.00000
Si11 Si 0.54474 0.63960 0.99925 1.00000
Si12 Si 0.04474 0.86040 0.00075 1.00000
Si13 Si 0.21366 0.61205 0.49805 1.00000
Si14 Si 0.71366 0.88795 0.50195 1.00000
Si15 Si 0.28634 0.38795 0.99805 1.00000
Si16 Si 0.78634 0.11205 0.00195 1.00000
