Ti4Pd4Au3
Alexandria ALEXAlex-ID: agm005709114 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B4C4_55_spg71
TiPdAu Ti3Pd5 Ti2Pd
2023-06-29 23:16:58.445087
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005709114).
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 agm005709114
data_agm005709114
_cell_length_a 3.35418
_cell_length_b 3.35050
_cell_length_c 16.15232
_cell_angle_alpha 95.95171
_cell_angle_beta 95.95768
_cell_angle_gamma 89.99717
_cell_volume 179.55877
_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 0.55058 0.55045 0.10144 1.00000
Ti2 Ti 0.44941 0.44959 0.89858 1.00000
Ti3 Ti 0.81454 0.81479 0.62891 1.00000
Ti4 Ti 0.18542 0.18523 0.37107 1.00000
Pd1 Pd 0.08891 0.08866 0.17822 1.00000
Pd2 Pd 0.27410 0.27419 0.54827 1.00000
Pd3 Pd 0.72585 0.72582 0.45171 1.00000
Pd4 Pd 0.91108 0.91138 0.82179 1.00000
Au1 Au 0.63914 0.63888 0.27851 1.00000
Au2 Au 0.36083 0.36114 0.72148 1.00000
Au3 Au 1.00000 0.00002 0.00001 1.00000
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