AlH3
Alexandria ALEXAlex-ID: agm079411028 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3_6230_spg1
AlH3
2025-05-26 20:33:32
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079411028).
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 agm079411028
data_agm079411028
_cell_length_a 5.37361
_cell_length_b 5.36257
_cell_length_c 5.91603
_cell_angle_alpha 88.41033
_cell_angle_beta 90.85767
_cell_angle_gamma 76.84246
_cell_volume 165.89952
_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 0.46253 0.17125 0.33994 1.00000
Al2 Al 0.61831 0.21378 0.82481 1.00000
Al3 Al 0.23328 0.99153 0.75647 1.00000
Al4 Al 0.56222 0.66700 0.14002 1.00000
H1 H 0.64623 0.27064 0.53122 1.00000
H2 H 0.65727 0.10713 0.11120 1.00000
H3 H 0.53189 0.84751 0.38453 1.00000
H4 H 0.58354 0.91202 0.75572 1.00000
H5 H 0.36208 0.48240 0.23600 1.00000
H6 H 0.29791 0.89242 0.04706 1.00000
H7 H 0.29224 0.27429 0.85456 1.00000
H8 H 0.57985 0.52501 0.87523 1.00000
H9 H 0.86338 0.57258 0.18465 1.00000
H10 H 0.93544 0.15454 0.82932 1.00000
H11 H 0.19282 0.18063 0.47882 1.00000
H12 H 0.18102 0.73727 0.65043 1.00000
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