AlH3
Alexandria ALEXAlex-ID: agm083285877 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3_6271_spg1
AlH3
2025-05-27 15:43:00
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm083285877).
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 agm083285877
data_agm083285877
_cell_length_a 5.92911
_cell_length_b 5.02602
_cell_length_c 6.17894
_cell_angle_alpha 71.39834
_cell_angle_beta 62.48004
_cell_angle_gamma 63.28161
_cell_volume 144.41575
_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
Al1 Al 0.95823 0.05265 0.61031 1.00000
Al2 Al 0.95939 0.56822 0.09924 1.00000
Al3 Al 0.52541 0.95965 0.51975 1.00000
Al4 Al 0.57602 0.50445 0.87335 1.00000
H1 H 0.84614 0.84241 0.55105 1.00000
H2 H 0.26677 0.51177 0.10415 1.00000
H3 H 0.29878 0.92278 0.43692 1.00000
H4 H 0.97135 0.33711 0.68346 1.00000
H5 H 0.46390 0.31250 0.45352 1.00000
H6 H 0.69860 0.53034 0.05895 1.00000
H7 H 0.07482 0.70748 0.80265 1.00000
H8 H 0.59738 0.56615 0.57953 1.00000
H9 H 0.96138 0.25465 0.29774 1.00000
H10 H 0.38771 0.90970 0.84122 1.00000
H11 H 0.63880 0.13676 0.87244 1.00000
H12 H 0.77533 0.88337 0.21572 1.00000
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