GaH3
Alexandria ALEXAlex-ID: agm094935552 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3_6248_spg1
GaH6 Ga
2025-05-28 19:26:48
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm094935552).
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 agm094935552
data_agm094935552
_cell_length_a 4.87899
_cell_length_b 4.92886
_cell_length_c 8.56451
_cell_angle_alpha 97.50585
_cell_angle_beta 108.79877
_cell_angle_gamma 90.15349
_cell_volume 193.08061
_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
Ga1 Ga 0.41699 0.98196 0.43265 1.00000
Ga2 Ga 0.91618 0.51892 0.55465 1.00000
Ga3 Ga 0.08283 0.62791 0.85817 1.00000
Ga4 Ga 0.70012 0.90159 0.06224 1.00000
H1 H 0.66897 0.73516 0.45510 1.00000
H2 H 0.64928 0.25063 0.52182 1.00000
H3 H 0.57870 0.32928 0.86108 1.00000
H4 H 0.25163 0.93350 0.55653 1.00000
H5 H 0.15084 0.41795 0.98470 1.00000
H6 H 0.36459 0.86129 0.90798 1.00000
H7 H 0.85777 0.86375 0.90675 1.00000
H8 H 0.75581 0.65041 0.15658 1.00000
H9 H 0.72984 0.21351 0.12129 1.00000
H10 H 0.06196 0.40920 0.42136 1.00000
H11 H 0.29075 0.97857 0.24048 1.00000
H12 H 0.52373 0.32638 0.76776 1.00000
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