Al2O3
Alexandria ALEXAlex-ID: agm005291276 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3_967_spg12
Al2O3
2023-04-21 07:37:37.731447
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005291276).
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 agm005291276
data_agm005291276
_cell_length_a 5.20291
_cell_length_b 5.20291
_cell_length_c 7.25076
_cell_angle_alpha 75.82598
_cell_angle_beta 75.82598
_cell_angle_gamma 36.69822
_cell_volume 113.32635
_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 0.88621 0.88621 0.93053 1.00000
Al2 Al 0.23782 0.23782 0.65695 1.00000
Al3 Al 0.11379 0.11379 0.06947 1.00000
Al4 Al 0.76218 0.76218 0.34305 1.00000
O1 O 0.07422 0.07422 0.83502 1.00000
O2 O 0.67514 0.67514 0.12502 1.00000
O3 O 0.32486 0.32486 0.87498 1.00000
O4 O 0.80795 0.80795 0.58576 1.00000
O5 O 0.19205 0.19205 0.41424 1.00000
O6 O 0.92578 0.92578 0.16498 1.00000
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