Li3TaH8
Alexandria ALEXAlex-ID: agm080772158 · Space group: Imm2 (#44)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C8_398_spg8
Li3TaH8
2025-02-26 21:50:47
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm080772158).
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 agm080772158
data_agm080772158
_cell_length_a 3.96777
_cell_length_b 5.54797
_cell_length_c 4.99431
_cell_angle_alpha 116.67189
_cell_angle_beta 90.24037
_cell_angle_gamma 110.83147
_cell_volume 90.03594
_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 0.50252 0.00144 0.49211 1.00000
Li2 Li 0.75711 0.51434 0.29241 1.00000
Li3 Li 0.24318 0.48698 0.77842 1.00000
Ta1 Ta 0.99951 0.99972 0.02914 1.00000
H1 H 0.35332 0.22932 0.36828 1.00000
H2 H 0.80562 0.61080 0.71916 1.00000
H3 H 0.19367 0.38779 0.10574 1.00000
H4 H 0.12488 0.77175 0.14046 1.00000
H5 H 0.49891 0.99871 0.90333 1.00000
H6 H 0.99808 0.99846 0.66391 1.00000
H7 H 0.64717 0.77146 0.13951 1.00000
H8 H 0.87603 0.22923 0.36752 1.00000
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