Ti2(H3Pd)3
Alexandria ALEXAlex-ID: agm006190815 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C9_530_spg1
H4Pd TiPd3 TiH2
2024-02-02 12:24:44
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006190815).
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 agm006190815
data_agm006190815
_cell_length_a 5.09655
_cell_length_b 4.53497
_cell_length_c 5.53405
_cell_angle_alpha 88.55760
_cell_angle_beta 78.87598
_cell_angle_gamma 116.79176
_cell_volume 111.10891
_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 0.45146 0.73240 0.69305 1.00000
Ti2 Ti 0.54854 0.26760 0.30694 1.00000
Pd1 Pd 0.23810 0.62124 0.21407 1.00000
Pd2 Pd 0.00000 0.00000 0.00001 1.00000
Pd3 Pd 0.76190 0.37876 0.78593 1.00000
H1 H 0.72005 0.58532 0.52150 1.00000
H2 H 0.72065 0.04090 0.43241 1.00000
H3 H 0.50000 0.00000 0.00000 1.00000
H4 H 0.27936 0.95909 0.56759 1.00000
H5 H 0.86483 0.01623 0.73159 1.00000
H6 H 0.13516 0.98376 0.26840 1.00000
H7 H 0.27995 0.41469 0.47850 1.00000
H8 H 1.00000 0.50000 0.00000 1.00000
H9 H 0.50000 0.50000 0.00000 1.00000
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