Ta(GaH3)2
Alexandria ALEXAlex-ID: agm097763733 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_298_spg1
TaH5 GaH6 Ta5Ga13
2025-04-08 12:56:01
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097763733).
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 agm097763733
data_agm097763733
_cell_length_a 3.31692
_cell_length_b 3.65540
_cell_length_c 8.35285
_cell_angle_alpha 101.41560
_cell_angle_beta 101.25110
_cell_angle_gamma 90.01104
_cell_volume 97.28475
_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 0.45011 0.64312 0.26155 1.00000
Ga1 Ga 0.83180 0.77390 0.02061 1.00000
Ga2 Ga 0.05452 0.10970 0.47306 1.00000
H1 H 0.32903 0.51128 0.01513 1.00000
H2 H 0.56310 0.69720 0.49197 1.00000
H3 H 0.96898 0.42757 0.30019 1.00000
H4 H 0.14517 0.31870 0.65871 1.00000
H5 H 0.40548 0.08894 0.17080 1.00000
H6 H 0.75180 0.92959 0.85798 1.00000
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