TaTi6Pd5
Alexandria ALEXAlex-ID: agm006136277 · Space group: P2/m (#10)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_47_spg65
Ti3Pd5 Ta7Pd Ti2Pd
2023-09-10 23:41:49.869699
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006136277).
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
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# CIF generated by HEAS from Alexandria entry agm006136277
data_agm006136277
_cell_length_a 4.62194
_cell_length_b 6.18529
_cell_length_c 6.98890
_cell_angle_alpha 90.00828
_cell_angle_beta 105.02684
_cell_angle_gamma 89.99064
_cell_volume 192.96683
_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 0.86408 0.75291 0.66528 1.00000
Ti2 Ti 0.86413 0.24676 0.66527 1.00000
Ti3 Ti 0.50003 0.24938 0.00003 1.00000
Ti4 Ti 0.49997 0.75062 0.99997 1.00000
Ti5 Ti 0.13587 0.75324 0.33473 1.00000
Ti6 Ti 0.13592 0.24709 0.33472 1.00000
Pd1 Pd 0.61896 0.50011 0.32480 1.00000
Pd2 Pd 0.37849 0.99995 0.67250 1.00000
Pd3 Pd 0.00000 0.50000 0.00000 1.00000
Pd4 Pd 0.62151 0.00005 0.32750 1.00000
Pd5 Pd 0.38104 0.49989 0.67520 1.00000
Ta1 Ta 0.00000 0.00000 0.00000 1.00000
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