Ti6FePd3
Alexandria ALEXAlex-ID: agm003579320 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_289_spg14
Ti3Pd5 Ti2Pd TiFe
2022-04-02 15:59:27.177495
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003579320).
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 agm003579320
data_agm003579320
_cell_length_a 4.92098
_cell_length_b 7.67233
_cell_length_c 8.69682
_cell_angle_alpha 89.99970
_cell_angle_beta 90.63396
_cell_angle_gamma 89.99815
_cell_volume 328.33155
_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 0.58357 0.16508 0.96473 1.00000
Ti2 Ti 0.56668 0.19163 0.55787 1.00000
Ti3 Ti 0.63410 0.41882 0.26847 1.00000
Ti4 Ti 0.36590 0.58118 0.73153 1.00000
Ti5 Ti 0.43332 0.80837 0.44213 1.00000
Ti6 Ti 0.41643 0.83492 0.03527 1.00000
Ti7 Ti 0.08357 0.33491 0.46472 1.00000
Ti8 Ti 0.06669 0.30836 0.05787 1.00000
Ti9 Ti 0.13411 0.08115 0.76847 1.00000
Ti10 Ti 0.86589 0.91885 0.23153 1.00000
Ti11 Ti 0.93331 0.69164 0.94213 1.00000
Ti12 Ti 0.91643 0.66509 0.53528 1.00000
Fe1 Fe 0.50000 0.50000 0.50000 1.00000
Fe2 Fe 0.00000 0.00000 0.00000 1.00000
Pd1 Pd 0.64951 0.90367 0.74250 1.00000
Pd2 Pd 0.50000 0.50000 0.00000 1.00000
Pd3 Pd 0.35049 0.09633 0.25750 1.00000
Pd4 Pd 0.14949 0.59631 0.24253 1.00000
Pd5 Pd 0.00000 0.00000 0.50000 1.00000
Pd6 Pd 0.85051 0.40369 0.75747 1.00000
