LiTaH4
Alexandria ALEXAlex-ID: agm005805865 · Space group: P4/mmm (#123)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_169_spg123
Li(TaH3)2 Li2TaH6
2023-07-10 00:17:07.454529
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005805865).
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 agm005805865
data_agm005805865
_cell_length_a 2.98898
_cell_length_b 2.98939
_cell_length_c 5.00567
_cell_angle_alpha 90.01913
_cell_angle_beta 90.00686
_cell_angle_gamma 90.00010
_cell_volume 44.72681
_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
Li1 Li 0.50129 0.49729 0.99814 1.00000
Ta1 Ta 0.00131 0.99729 0.49814 1.00000
H1 H 0.50125 0.99715 0.25152 1.00000
H2 H 0.50136 0.99741 0.74473 1.00000
H3 H 0.00135 0.49745 0.74470 1.00000
H4 H 0.00123 0.49713 0.25160 1.00000
