Ta2NiPd6
Alexandria ALEXAlex-ID: agm005674657 · Space group: Fmmm (#69)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_1041_spg69
TaPd5 TaPd3 TaNi4Pd
2023-07-08 22:39:31.075275
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005674657).
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 agm005674657
data_agm005674657
_cell_length_a 3.98873
_cell_length_b 6.13819
_cell_length_c 6.35556
_cell_angle_alpha 84.14911
_cell_angle_beta 71.71173
_cell_angle_gamma 71.03984
_cell_volume 139.73109
_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
Ta1 Ta 0.35131 0.50000 0.79738 1.00000
Ta2 Ta 0.64869 0.50000 0.20262 1.00000
Ni1 Ni 0.00000 0.50000 0.50000 1.00000
Pd1 Pd 0.98596 0.19045 0.83762 1.00000
Pd2 Pd 0.32361 0.19044 0.16235 1.00000
Pd3 Pd 0.67639 0.80956 0.83765 1.00000
Pd4 Pd 0.33480 0.83038 0.50002 1.00000
Pd5 Pd 0.66520 0.16962 0.49998 1.00000
Pd6 Pd 0.01404 0.80955 0.16238 1.00000
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