PaTaTiSi2
Alexandria ALEXAlex-ID: agm005017444 · Space group: I-4m2 (#119)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2_1563_spg119
Pa7Si Pa2Ti3Si4 Ta(TiSi)2 Pa2Ta3Si4
2022-07-05 03:43:51.035887
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005017444).
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 agm005017444
data_agm005017444
_cell_length_a 3.99433
_cell_length_b 3.99433
_cell_length_c 6.39722
_cell_angle_alpha 108.19143
_cell_angle_beta 108.19143
_cell_angle_gamma 90.00000
_cell_volume 91.57924
_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
Pa1 Pa 0.00000 0.00000 0.00000 1.00000
Ta1 Ta 0.25000 0.75000 0.50000 1.00000
Ti1 Ti 0.75000 0.25000 0.50000 1.00000
Si1 Si 0.60243 0.60243 0.20485 1.00000
Si2 Si 0.39757 0.39757 0.79515 1.00000
