Ta(NiH3)2
Alexandria ALEXAlex-ID: agm097158458 · Space group: Pm (#6)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_1730_spg2
TaNiH3 NiH4 TaNi3
2025-04-06 23:46:39
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097158458).
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
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm097158458
data_agm097158458
_cell_length_a 3.31453
_cell_length_b 2.92812
_cell_length_c 6.86395
_cell_angle_alpha 90.00000
_cell_angle_beta 88.84824
_cell_angle_gamma 90.00000
_cell_volume 66.60348
_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 0.63412 0.50000 0.34818 1.00000
Ni1 Ni 0.15248 0.00000 0.05703 1.00000
Ni2 Ni 0.10551 0.00000 0.58224 1.00000
H1 H 0.17245 0.50000 0.93614 1.00000
H2 H 0.59245 0.00000 0.55317 1.00000
H3 H 0.64678 0.00000 0.13621 1.00000
H4 H 0.13595 0.00000 0.82769 1.00000
H5 H 0.13787 0.50000 0.20117 1.00000
H6 H 0.92239 0.50000 0.60815 1.00000
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