AlHS
Alexandria ALEXAlex-ID: agm005607982 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_300_spg14
AlH3 Al2S3
2023-06-17 13:28:21.080528
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005607982).
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
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm005607982
data_agm005607982
_cell_length_a 6.16535
_cell_length_b 6.99516
_cell_length_c 6.48959
_cell_angle_alpha 119.04747
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 244.67701
_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 0.29563 0.07611 0.92260 1.00000
Al2 Al 0.79563 0.42389 0.07740 1.00000
Al3 Al 0.70437 0.92389 0.07740 1.00000
Al4 Al 0.20437 0.57611 0.92260 1.00000
H1 H 0.15510 0.92715 0.69624 1.00000
H2 H 0.65510 0.57285 0.30376 1.00000
H3 H 0.84490 0.07285 0.30376 1.00000
H4 H 0.34490 0.42715 0.69624 1.00000
S1 S 0.15939 0.41912 0.16456 1.00000
S2 S 0.65939 0.08088 0.83544 1.00000
S3 S 0.84061 0.58088 0.83544 1.00000
S4 S 0.34061 0.91912 0.16456 1.00000
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