ZrTa(NiH4)2
Alexandria ALEXAlex-ID: agm007490965 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_45_spg166
TaNiH3 TaH5 ZrNiH3 NiH4
2024-10-15 11:10:51.088494
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007490965).
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 agm007490965
data_agm007490965
_cell_length_a 3.60777
_cell_length_b 5.35774
_cell_length_c 5.45610
_cell_angle_alpha 60.73115
_cell_angle_beta 69.86643
_cell_angle_gamma 72.07265
_cell_volume 85.11533
_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
Zr1 Zr 0.50000 0.50000 0.50000 1.00000
Ta1 Ta 0.00000 0.00000 0.00000 1.00000
Ni1 Ni 0.72540 0.83859 0.67181 1.00000
Ni2 Ni 0.27460 0.16141 0.32819 1.00000
H1 H 0.89692 0.45378 0.75767 1.00000
H2 H 0.60382 0.77943 0.02710 1.00000
H3 H 0.10308 0.54622 0.24233 1.00000
H4 H 0.29250 0.74786 0.77424 1.00000
H5 H 0.70750 0.25214 0.22576 1.00000
H6 H 0.09675 0.87405 0.37790 1.00000
H7 H 0.90325 0.12595 0.62210 1.00000
H8 H 0.39618 0.22057 0.97290 1.00000
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