TmNi2H8Pd
Alexandria ALEXAlex-ID: agm007160752 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_14_spg1
Tm(NiH3)2 H4Pd HPd
2025-05-28 05:36:49
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007160752).
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 agm007160752
data_agm007160752
_cell_length_a 4.69691
_cell_length_b 4.62089
_cell_length_c 5.58981
_cell_angle_alpha 54.39588
_cell_angle_beta 78.02511
_cell_angle_gamma 76.86366
_cell_volume 95.62581
_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
Tm1 Tm 0.50000 0.50000 0.50000 1.00000
Ni1 Ni 0.26036 0.34734 0.12638 1.00000
Ni2 Ni 0.73964 0.65266 0.87362 1.00000
H1 H 0.29532 0.15656 0.45504 1.00000
H2 H 0.61039 0.27008 0.01297 1.00000
H3 H 0.70468 0.84344 0.54496 1.00000
H4 H 0.89418 0.54346 0.16746 1.00000
H5 H 0.10582 0.45654 0.83254 1.00000
H6 H 0.14649 0.96996 0.28570 1.00000
H7 H 0.85351 0.03004 0.71430 1.00000
H8 H 0.38961 0.72992 0.98703 1.00000
Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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