TiSi2
Alexandria ALEXAlex-ID: agm005225733 · Space group: I4_1/amd (#141)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2_349_spg141
TiSi2
2023-04-20 22:00:58.334661
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005225733).
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 agm005225733
data_agm005225733
_cell_length_a 5.38831
_cell_length_b 5.38831
_cell_length_c 5.38831
_cell_angle_alpha 125.53965
_cell_angle_beta 125.53965
_cell_angle_gamma 80.64608
_cell_volume 99.88818
_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
Ti1 Ti 0.00000 0.00000 0.00000 1.00000
Ti2 Ti 0.75000 0.25000 0.50000 1.00000
Si1 Si 0.67846 0.67846 0.00000 1.00000
Si2 Si 0.32154 0.32154 0.00000 1.00000
Si3 Si 0.07154 0.57154 0.50000 1.00000
Si4 Si 0.42846 0.92846 0.50000 1.00000
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