Ta(AlH3)2
Alexandria ALEXAlex-ID: agm097565757 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_299_spg2
AlH3 TaH2 TaAl3
2025-04-29 17:07:05
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097565757).
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 agm097565757
data_agm097565757
_cell_length_a 3.31495
_cell_length_b 3.95373
_cell_length_c 6.06462
_cell_angle_alpha 90.84916
_cell_angle_beta 89.99005
_cell_angle_gamma 100.57650
_cell_volume 78.12619
_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 0.51935 0.67013 0.22264 1.00000
Al1 Al 0.08502 0.11011 0.95864 1.00000
Al2 Al 0.15040 0.09228 0.51559 1.00000
H1 H 0.46796 0.50208 0.93493 1.00000
H2 H 0.47354 0.49841 0.50554 1.00000
H3 H 0.98133 0.43056 0.21642 1.00000
H4 H 0.89494 0.29538 0.72506 1.00000
H5 H 0.64430 0.01414 0.42801 1.00000
H6 H 0.28315 0.88691 0.74317 1.00000
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