Y2GaH7
Alexandria ALEXAlex-ID: agm006196828 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_796_spg12
GaH6 YH3 Ga
2023-11-19 00:03:58
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006196828).
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 agm006196828
data_agm006196828
_cell_length_a 5.05914
_cell_length_b 5.05915
_cell_length_c 6.68749
_cell_angle_alpha 112.25072
_cell_angle_beta 67.74958
_cell_angle_gamma 119.99942
_cell_volume 133.31437
_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
Y1 Y 0.35689 0.97187 0.84603 1.00000
Y2 Y 0.58940 0.73979 0.14778 1.00000
H1 H 0.11141 0.78038 0.14610 1.00000
H2 H 0.83514 0.93090 0.84751 1.00000
H3 H 0.39829 0.49423 0.84764 1.00000
H4 H 0.11090 0.21769 0.14584 1.00000
H5 H 0.47317 0.85542 0.49691 1.00000
H6 H 0.54859 0.21733 0.14601 1.00000
H7 H 0.83530 0.49416 0.84791 1.00000
Ga1 Ga 0.97332 0.35562 0.99642 1.00000
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