Sc2GaH7
Alexandria ALEXAlex-ID: agm006200966 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_484_spg166
GaH6 ScH3 Ga
2023-12-05 00:43:00
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006200966).
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 agm006200966
data_agm006200966
_cell_length_a 4.83039
_cell_length_b 4.83028
_cell_length_c 5.90373
_cell_angle_alpha 114.11451
_cell_angle_beta 65.86229
_cell_angle_gamma 119.99768
_cell_volume 105.17107
_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
Sc1 Sc 0.35020 0.97877 0.86596 1.00000
Sc2 Sc 0.59626 0.73265 0.12771 1.00000
H1 H 0.09286 0.77574 0.17772 1.00000
H2 H 0.85356 0.93571 0.81590 1.00000
H3 H 0.39350 0.47574 0.81594 1.00000
H4 H 0.09282 0.23583 0.17764 1.00000
H5 H 0.47310 0.85570 0.49683 1.00000
H6 H 0.55306 0.23586 0.17766 1.00000
H7 H 0.85372 0.47570 0.81601 1.00000
Ga1 Ga 0.97331 0.35569 0.99680 1.00000
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