Ta2NiH6
Alexandria ALEXAlex-ID: agm097326982 · Space group: P4mm (#99)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_93_spg123
TaNiH3 TaH5 TaH2
2025-04-06 23:43:24
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097326982).
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 agm097326982
data_agm097326982
_cell_length_a 2.96157
_cell_length_b 2.96157
_cell_length_c 7.25557
_cell_angle_alpha 89.99810
_cell_angle_beta 90.00190
_cell_angle_gamma 90.00023
_cell_volume 63.63790
_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 0.99914 0.00086 0.99136 1.00000
Ta2 Ta 0.99918 0.00082 0.57629 1.00000
Ni1 Ni 0.49914 0.50086 0.30228 1.00000
H1 H 0.49921 0.50079 0.95504 1.00000
H2 H 0.49913 0.50087 0.53294 1.00000
H3 H 0.49913 0.00086 0.18543 1.00000
H4 H 0.49922 0.00076 0.76358 1.00000
H5 H 0.99914 0.50087 0.18543 1.00000
H6 H 0.99924 0.50078 0.76358 1.00000
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