TiH4Pd
Alexandria ALEXAlex-ID: agm007359601 · Space group: Pmmn (#59)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_801_spg2
H4Pd TiPd3 TiH2
2025-05-27 17:03:23
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007359601).
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 agm007359601
data_agm007359601
_cell_length_a 3.06244
_cell_length_b 5.15140
_cell_length_c 5.63499
_cell_angle_alpha 90.00000
_cell_angle_beta 90.06857
_cell_angle_gamma 90.00000
_cell_volume 88.89669
_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 0.74987 0.25000 0.45272 1.00000
Ti2 Ti 0.25013 0.75000 0.54728 1.00000
H1 H 0.25008 0.25000 0.65891 1.00000
H2 H 0.74992 0.75000 0.34109 1.00000
H3 H 0.75008 0.25000 0.11337 1.00000
H4 H 0.24992 0.75000 0.88663 1.00000
H5 H 0.75026 0.94871 0.63457 1.00000
H6 H 0.24974 0.44871 0.36543 1.00000
H7 H 0.75026 0.55129 0.63457 1.00000
H8 H 0.24974 0.05129 0.36543 1.00000
Pd1 Pd 0.24974 0.25000 0.96347 1.00000
Pd2 Pd 0.75026 0.75000 0.03653 1.00000
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