ScGaH6
Alexandria ALEXAlex-ID: agm076285587 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_1_spg225
GaH6 ScH3 Ga
2025-06-26 04:44:36
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm076285587).
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 agm076285587
data_agm076285587
_cell_length_a 3.85080
_cell_length_b 5.50404
_cell_length_c 4.64255
_cell_angle_alpha 77.96108
_cell_angle_beta 128.54661
_cell_angle_gamma 107.16615
_cell_volume 73.48952
_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 0.50491 0.34394 0.54624 1.00000
Ga1 Ga 0.26310 0.84352 0.99407 1.00000
H1 H 0.74650 0.68367 0.79313 1.00000
H2 H 0.87433 0.28971 0.08738 1.00000
H3 H 0.26839 0.98239 0.65822 1.00000
H4 H 0.61053 0.65918 0.24232 1.00000
H5 H 0.12220 0.41409 0.66320 1.00000
H6 H 0.36004 0.03350 0.26544 1.00000
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